bis([(1R)-1-(2-chloro-5-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate);[(1S)-2,2-difluoro-1-(3-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2-fluoro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

C79H89Cl2F3N24O16S4 — CID 157186032

IUPACbis([(1R)-1-(2-chloro-5-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate);[(1S)-2,2-difluoro-1-(3-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2-fluoro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESCc1ccc(Cl)c([C@@H](C)OC(=O)Nc2c(-c3ccc(NS(C)(=O)=O)c(C)n3)nnn2C)c1.Cc1ccc(Cl)c([C@@H](C)OC(=O)Nc2c(-c3ccc(NS(C)(=O)=O)c(C)n3)nnn2C)c1.Cc1cccc([C@H](OC(=O)Nc2c(-c3ccc(NS(C)(=O)=O)c(C)n3)nnn2C)C(F)F)c1.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](CF)c2ccccc2)ccc1NS(C)(=O)=O
InChIInChI=1S/2C20H23ClN6O4S.C20H22F2N6O4S.C19H21FN6O4S/c2*1-11-6-7-15(21)14(10-11)13(3)31-20(28)23-19-18(24-26-27(19)4)17-9-8-16(12(2)22-17)25-32(5,29)30;1-11-6-5-7-13(10-11)17(18(21)22)32-20(29)24-19-16(25-27-28(19)3)15-9-8-14(12(2)23-15)26-33(4,30)31;1-12-14(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/h2*6-10,13,25H,1-5H3,(H,23,28);5-10,17-18,26H,1-4H3,(H,24,29);4-10,16,24H,11H2,1-3H3,(H,22,27)/t2*13-;17-;16-/m1101/s1
InChIKeyAPDAFSZQWCVPND-ZPPFAJMKSA-N
MW1886.90 g/mol
LogP13.89
Rot. Bonds26

About bis([(1R)-1-(2-chloro-5-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate);[(1S)-2,2-difluoro-1-(3-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2-fluoro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

bis([(1R)-1-(2-chloro-5-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate);[(1S)-2,2-difluoro-1-(3-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2-fluoro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 157186032) has the molecular formula C79H89Cl2F3N24O16S4 and a molecular weight of 1886.90 g/mol. Its IUPAC name is bis([(1R)-1-(2-chloro-5-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate);[(1S)-2,2-difluoro-1-(3-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2-fluoro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

Compound Namebis([(1R)-1-(2-chloro-5-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate);[(1S)-2,2-difluoro-1-(3-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2-fluoro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
PubChem CID157186032
Molecular FormulaC79H89Cl2F3N24O16S4
Molecular Weight1886.90 g/mol
Exact Mass1884.51
IUPAC Namebis([(1R)-1-(2-chloro-5-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate);[(1S)-2,2-difluoro-1-(3-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2-fluoro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESCc1ccc(Cl)c([C@@H](C)OC(=O)Nc2c(-c3ccc(NS(C)(=O)=O)c(C)n3)nnn2C)c1.Cc1ccc(Cl)c([C@@H](C)OC(=O)Nc2c(-c3ccc(NS(C)(=O)=O)c(C)n3)nnn2C)c1.Cc1cccc([C@H](OC(=O)Nc2c(-c3ccc(NS(C)(=O)=O)c(C)n3)nnn2C)C(F)F)c1.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](CF)c2ccccc2)ccc1NS(C)(=O)=O
InChIInChI=1S/2C20H23ClN6O4S.C20H22F2N6O4S.C19H21FN6O4S/c2*1-11-6-7-15(21)14(10-11)13(3)31-20(28)23-19-18(24-26-27(19)4)17-9-8-16(12(2)22-17)25-32(5,29)30;1-11-6-5-7-13(10-11)17(18(21)22)32-20(29)24-19-16(25-27-28(19)3)15-9-8-14(12(2)23-15)26-33(4,30)31;1-12-14(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/h2*6-10,13,25H,1-5H3,(H,23,28);5-10,17-18,26H,1-4H3,(H,24,29);4-10,16,24H,11H2,1-3H3,(H,22,27)/t2*13-;17-;16-/m1101/s1
InChIKeyAPDAFSZQWCVPND-ZPPFAJMKSA-N
XLogP13.89
TPSA512.40 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds26
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001886.90
LogP ≤ 513.89
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze bis([(1R)-1-(2-chloro-5-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate);[(1S)-2,2-difluoro-1-(3-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2-fluoro-1-phenylethyl] 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 bis([(1R)-1-(2-chloro-5-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate);[(1S)-2,2-difluoro-1-(3-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2-fluoro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The IUPAC name of bis([(1R)-1-(2-chloro-5-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate);[(1S)-2,2-difluoro-1-(3-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2-fluoro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 157186032) is bis([(1R)-1-(2-chloro-5-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate);[(1S)-2,2-difluoro-1-(3-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2-fluoro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.
What is the SMILES notation for bis([(1R)-1-(2-chloro-5-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate);[(1S)-2,2-difluoro-1-(3-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2-fluoro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The canonical SMILES for bis([(1R)-1-(2-chloro-5-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate);[(1S)-2,2-difluoro-1-(3-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2-fluoro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is Cc1ccc(Cl)c([C@@H](C)OC(=O)Nc2c(-c3ccc(NS(C)(=O)=O)c(C)n3)nnn2C)c1.Cc1ccc(Cl)c([C@@H](C)OC(=O)Nc2c(-c3ccc(NS(C)(=O)=O)c(C)n3)nnn2C)c1.Cc1cccc([C@H](OC(=O)Nc2c(-c3ccc(NS(C)(=O)=O)c(C)n3)nnn2C)C(F)F)c1.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](CF)c2ccccc2)ccc1NS(C)(=O)=O.
What is the InChIKey of bis([(1R)-1-(2-chloro-5-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate);[(1S)-2,2-difluoro-1-(3-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2-fluoro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The InChIKey is APDAFSZQWCVPND-ZPPFAJMKSA-N. The full InChI is InChI=1S/2C20H23ClN6O4S.C20H22F2N6O4S.C19H21FN6O4S/c2*1-11-6-7-15(21)14(10-11)13(3)31-20(28)23-19-18(24-26-27(19)4)17-9-8-16(12(2)22-17)25-32(5,29)30;1-11-6-5-7-13(10-11)17(18(21)22)32-20(29)24-19-16(25-27-28(19)3)15-9-8-14(12(2)23-15)26-33(4,30)31;1-12-14(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/h2*6-10,13,25H,1-5H3,(H,23,28);5-10,17-18,26H,1-4H3,(H,24,29);4-10,16,24H,11H2,1-3H3,(H,22,27)/t2*13-;17-;16-/m1101/s1.
What are the key properties of bis([(1R)-1-(2-chloro-5-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate);[(1S)-2,2-difluoro-1-(3-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2-fluoro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
bis([(1R)-1-(2-chloro-5-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate);[(1S)-2,2-difluoro-1-(3-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2-fluoro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 1886.90 g/mol, XLogP of 13.89, 26 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for bis([(1R)-1-(2-chloro-5-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate);[(1S)-2,2-difluoro-1-(3-methylphenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate;[(1S)-2-fluoro-1-phenylethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 157186032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).