[(1S)-2-chloro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(1-cyclohexyl-2,2,2-trifluoroethyl) N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(4-cyclopropyl-1,1,1-trifluorobutan-2-yl) N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(2S)-1,1,1-trifluoroheptan-2-yl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

C74H94ClF9N24O16S4 — CID 159954472

IUPAC[(1S)-2-chloro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(1-cyclohexyl-2,2,2-trifluoroethyl) N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(4-cyclopropyl-1,1,1-trifluorobutan-2-yl) N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(2S)-1,1,1-trifluoroheptan-2-yl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESCCCCC[C@H](OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)c(C)n2)nnn1C)C(F)(F)F.Cc1nc(-c2nnn(C)c2NC(=O)OC(C2CCCCC2)C(F)(F)F)ccc1NS(C)(=O)=O.Cc1nc(-c2nnn(C)c2NC(=O)OC(CCC2CC2)C(F)(F)F)ccc1NS(C)(=O)=O.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](CCl)c2ccccc2)ccc1NS(C)(=O)=O
InChIInChI=1S/C19H21ClN6O4S.C19H25F3N6O4S.C18H23F3N6O4S.C18H25F3N6O4S/c1-12-14(24-31(3,28)29)9-10-15(21-12)17-18(26(2)25-23-17)22-19(27)30-16(11-20)13-7-5-4-6-8-13;1-11-13(26-33(3,30)31)9-10-14(23-11)15-17(28(2)27-25-15)24-18(29)32-16(19(20,21)22)12-7-5-4-6-8-12;1-10-12(25-32(3,29)30)7-8-13(22-10)15-16(27(2)26-24-15)23-17(28)31-14(18(19,20)21)9-6-11-4-5-11;1-5-6-7-8-14(18(19,20)21)31-17(28)23-16-15(24-26-27(16)3)13-10-9-12(11(2)22-13)25-32(4,29)30/h4-10,16,24H,11H2,1-3H3,(H,22,27);9-10,12,16,26H,4-8H2,1-3H3,(H,24,29);7-8,11,14,25H,4-6,9H2,1-3H3,(H,23,28);9-10,14,25H,5-8H2,1-4H3,(H,23,28)/t16-;;;14-/m1..0/s1
InChIKeyOCNOBUKFBOHCMV-KBBFTFLOSA-N
MW1910.42 g/mol
LogP13.55
Rot. Bonds30

About [(1S)-2-chloro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(1-cyclohexyl-2,2,2-trifluoroethyl) N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(4-cyclopropyl-1,1,1-trifluorobutan-2-yl) N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(2S)-1,1,1-trifluoroheptan-2-yl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

[(1S)-2-chloro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(1-cyclohexyl-2,2,2-trifluoroethyl) N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(4-cyclopropyl-1,1,1-trifluorobutan-2-yl) N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(2S)-1,1,1-trifluoroheptan-2-yl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 159954472) has the molecular formula C74H94ClF9N24O16S4 and a molecular weight of 1910.42 g/mol. Its IUPAC name is [(1S)-2-chloro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(1-cyclohexyl-2,2,2-trifluoroethyl) N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(4-cyclopropyl-1,1,1-trifluorobutan-2-yl) N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(2S)-1,1,1-trifluoroheptan-2-yl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1S)-2-chloro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(1-cyclohexyl-2,2,2-trifluoroethyl) N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(4-cyclopropyl-1,1,1-trifluorobutan-2-yl) N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(2S)-1,1,1-trifluoroheptan-2-yl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
PubChem CID159954472
Molecular FormulaC74H94ClF9N24O16S4
Molecular Weight1910.42 g/mol
Exact Mass1908.57
IUPAC Name[(1S)-2-chloro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(1-cyclohexyl-2,2,2-trifluoroethyl) N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(4-cyclopropyl-1,1,1-trifluorobutan-2-yl) N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(2S)-1,1,1-trifluoroheptan-2-yl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESCCCCC[C@H](OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)c(C)n2)nnn1C)C(F)(F)F.Cc1nc(-c2nnn(C)c2NC(=O)OC(C2CCCCC2)C(F)(F)F)ccc1NS(C)(=O)=O.Cc1nc(-c2nnn(C)c2NC(=O)OC(CCC2CC2)C(F)(F)F)ccc1NS(C)(=O)=O.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](CCl)c2ccccc2)ccc1NS(C)(=O)=O
InChIInChI=1S/C19H21ClN6O4S.C19H25F3N6O4S.C18H23F3N6O4S.C18H25F3N6O4S/c1-12-14(24-31(3,28)29)9-10-15(21-12)17-18(26(2)25-23-17)22-19(27)30-16(11-20)13-7-5-4-6-8-13;1-11-13(26-33(3,30)31)9-10-14(23-11)15-17(28(2)27-25-15)24-18(29)32-16(19(20,21)22)12-7-5-4-6-8-12;1-10-12(25-32(3,29)30)7-8-13(22-10)15-16(27(2)26-24-15)23-17(28)31-14(18(19,20)21)9-6-11-4-5-11;1-5-6-7-8-14(18(19,20)21)31-17(28)23-16-15(24-26-27(16)3)13-10-9-12(11(2)22-13)25-32(4,29)30/h4-10,16,24H,11H2,1-3H3,(H,22,27);9-10,12,16,26H,4-8H2,1-3H3,(H,24,29);7-8,11,14,25H,4-6,9H2,1-3H3,(H,23,28);9-10,14,25H,5-8H2,1-4H3,(H,23,28)/t16-;;;14-/m1..0/s1
InChIKeyOCNOBUKFBOHCMV-KBBFTFLOSA-N
XLogP13.55
TPSA512.40 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds30
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001910.42
LogP ≤ 513.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [(1S)-2-chloro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(1-cyclohexyl-2,2,2-trifluoroethyl) N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(4-cyclopropyl-1,1,1-trifluorobutan-2-yl) N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(2S)-1,1,1-trifluoroheptan-2-yl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-chloro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(1-cyclohexyl-2,2,2-trifluoroethyl) N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(4-cyclopropyl-1,1,1-trifluorobutan-2-yl) N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(2S)-1,1,1-trifluoroheptan-2-yl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The IUPAC name of [(1S)-2-chloro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(1-cyclohexyl-2,2,2-trifluoroethyl) N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(4-cyclopropyl-1,1,1-trifluorobutan-2-yl) N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(2S)-1,1,1-trifluoroheptan-2-yl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 159954472) is [(1S)-2-chloro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(1-cyclohexyl-2,2,2-trifluoroethyl) N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(4-cyclopropyl-1,1,1-trifluorobutan-2-yl) N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(2S)-1,1,1-trifluoroheptan-2-yl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.
What is the SMILES notation for [(1S)-2-chloro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(1-cyclohexyl-2,2,2-trifluoroethyl) N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(4-cyclopropyl-1,1,1-trifluorobutan-2-yl) N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(2S)-1,1,1-trifluoroheptan-2-yl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The canonical SMILES for [(1S)-2-chloro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(1-cyclohexyl-2,2,2-trifluoroethyl) N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(4-cyclopropyl-1,1,1-trifluorobutan-2-yl) N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(2S)-1,1,1-trifluoroheptan-2-yl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is CCCCC[C@H](OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)c(C)n2)nnn1C)C(F)(F)F.Cc1nc(-c2nnn(C)c2NC(=O)OC(C2CCCCC2)C(F)(F)F)ccc1NS(C)(=O)=O.Cc1nc(-c2nnn(C)c2NC(=O)OC(CCC2CC2)C(F)(F)F)ccc1NS(C)(=O)=O.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](CCl)c2ccccc2)ccc1NS(C)(=O)=O.
What is the InChIKey of [(1S)-2-chloro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(1-cyclohexyl-2,2,2-trifluoroethyl) N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(4-cyclopropyl-1,1,1-trifluorobutan-2-yl) N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(2S)-1,1,1-trifluoroheptan-2-yl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The InChIKey is OCNOBUKFBOHCMV-KBBFTFLOSA-N. The full InChI is InChI=1S/C19H21ClN6O4S.C19H25F3N6O4S.C18H23F3N6O4S.C18H25F3N6O4S/c1-12-14(24-31(3,28)29)9-10-15(21-12)17-18(26(2)25-23-17)22-19(27)30-16(11-20)13-7-5-4-6-8-13;1-11-13(26-33(3,30)31)9-10-14(23-11)15-17(28(2)27-25-15)24-18(29)32-16(19(20,21)22)12-7-5-4-6-8-12;1-10-12(25-32(3,29)30)7-8-13(22-10)15-16(27(2)26-24-15)23-17(28)31-14(18(19,20)21)9-6-11-4-5-11;1-5-6-7-8-14(18(19,20)21)31-17(28)23-16-15(24-26-27(16)3)13-10-9-12(11(2)22-13)25-32(4,29)30/h4-10,16,24H,11H2,1-3H3,(H,22,27);9-10,12,16,26H,4-8H2,1-3H3,(H,24,29);7-8,11,14,25H,4-6,9H2,1-3H3,(H,23,28);9-10,14,25H,5-8H2,1-4H3,(H,23,28)/t16-;;;14-/m1..0/s1.
What are the key properties of [(1S)-2-chloro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(1-cyclohexyl-2,2,2-trifluoroethyl) N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(4-cyclopropyl-1,1,1-trifluorobutan-2-yl) N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(2S)-1,1,1-trifluoroheptan-2-yl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
[(1S)-2-chloro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(1-cyclohexyl-2,2,2-trifluoroethyl) N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(4-cyclopropyl-1,1,1-trifluorobutan-2-yl) N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(2S)-1,1,1-trifluoroheptan-2-yl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 1910.42 g/mol, XLogP of 13.55, 30 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-chloro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(1-cyclohexyl-2,2,2-trifluoroethyl) N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;(4-cyclopropyl-1,1,1-trifluorobutan-2-yl) N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(2S)-1,1,1-trifluoroheptan-2-yl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 159954472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).