[(3S)-5-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-4-oxopentyl] methanesulfonate;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one

C42H45Cl2F6N11O5S — CID 158797516

IUPAC[(3S)-5-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-4-oxopentyl] methanesulfonate;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one
SMILESCc1nc(C(F)(F)F)cn1[C@@H](CCOS(C)(=O)=O)C(=O)Cc1nnn(-c2ccc(Cl)cc2)c1C(C)C.Cc1nc(C(F)(F)F)cn1[C@H]1CCN(c2nnn(-c3ccc(Cl)cc3)c2C(C)C)C1=O
InChIInChI=1S/C22H25ClF3N5O4S.C20H20ClF3N6O/c1-13(2)21-17(28-29-31(21)16-7-5-15(23)6-8-16)11-19(32)18(9-10-35-36(4,33)34)30-12-20(22(24,25)26)27-14(30)3;1-11(2)17-18(26-27-30(17)14-6-4-13(21)5-7-14)28-9-8-15(19(28)31)29-10-16(20(22,23)24)25-12(29)3/h5-8,12-13,18H,9-11H2,1-4H3;4-7,10-11,15H,8-9H2,1-3H3/t18-;15-/m00/s1
InChIKeyITAWBAMGHDEWHS-OSTUKCPISA-N
MW1000.85 g/mol
LogP8.83
Rot. Bonds14

About [(3S)-5-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-4-oxopentyl] methanesulfonate;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one

[(3S)-5-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-4-oxopentyl] methanesulfonate;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one (PubChem CID 158797516) has the molecular formula C42H45Cl2F6N11O5S and a molecular weight of 1000.85 g/mol. Its IUPAC name is [(3S)-5-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-4-oxopentyl] methanesulfonate;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name[(3S)-5-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-4-oxopentyl] methanesulfonate;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one
PubChem CID158797516
Molecular FormulaC42H45Cl2F6N11O5S
Molecular Weight1000.85 g/mol
Exact Mass999.26
IUPAC Name[(3S)-5-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-4-oxopentyl] methanesulfonate;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one
SMILESCc1nc(C(F)(F)F)cn1[C@@H](CCOS(C)(=O)=O)C(=O)Cc1nnn(-c2ccc(Cl)cc2)c1C(C)C.Cc1nc(C(F)(F)F)cn1[C@H]1CCN(c2nnn(-c3ccc(Cl)cc3)c2C(C)C)C1=O
InChIInChI=1S/C22H25ClF3N5O4S.C20H20ClF3N6O/c1-13(2)21-17(28-29-31(21)16-7-5-15(23)6-8-16)11-19(32)18(9-10-35-36(4,33)34)30-12-20(22(24,25)26)27-14(30)3;1-11(2)17-18(26-27-30(17)14-6-4-13(21)5-7-14)28-9-8-15(19(28)31)29-10-16(20(22,23)24)25-12(29)3/h5-8,12-13,18H,9-11H2,1-4H3;4-7,10-11,15H,8-9H2,1-3H3/t18-;15-/m00/s1
InChIKeyITAWBAMGHDEWHS-OSTUKCPISA-N
XLogP8.83
TPSA177.81 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001000.85
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(3S)-5-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-4-oxopentyl] methanesulfonate;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one with MolForge

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Related Compounds

(3S)-1-[1-(4-chlorophenyl)-3-[2-[3-(4-chlorophenyl)-5-[(3S)-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-2-oxopyrrolidin-1-yl]triazol-4-yl]propyl]-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one
CID 132004646
(3S)-1-[1-(4-chloro-3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]-5-hydroxy-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pentan-2-one;(3S)-1-[1-(4-chloro-3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]hexan-2-one;(3S)-1-[1-(4-chloro-3-methylphenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one
CID 158296189
(3S)-1-[1-(4-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one
CID 161018909
[(3S)-5-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-4-oxopentyl] methanesulfonate
CID 157546651

Frequently Asked Questions

What is the IUPAC name of [(3S)-5-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-4-oxopentyl] methanesulfonate;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one?
The IUPAC name of [(3S)-5-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-4-oxopentyl] methanesulfonate;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one (CID 158797516) is [(3S)-5-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-4-oxopentyl] methanesulfonate;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one.
What is the SMILES notation for [(3S)-5-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-4-oxopentyl] methanesulfonate;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one?
The canonical SMILES for [(3S)-5-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-4-oxopentyl] methanesulfonate;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one is Cc1nc(C(F)(F)F)cn1[C@@H](CCOS(C)(=O)=O)C(=O)Cc1nnn(-c2ccc(Cl)cc2)c1C(C)C.Cc1nc(C(F)(F)F)cn1[C@H]1CCN(c2nnn(-c3ccc(Cl)cc3)c2C(C)C)C1=O.
What is the InChIKey of [(3S)-5-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-4-oxopentyl] methanesulfonate;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one?
The InChIKey is ITAWBAMGHDEWHS-OSTUKCPISA-N. The full InChI is InChI=1S/C22H25ClF3N5O4S.C20H20ClF3N6O/c1-13(2)21-17(28-29-31(21)16-7-5-15(23)6-8-16)11-19(32)18(9-10-35-36(4,33)34)30-12-20(22(24,25)26)27-14(30)3;1-11(2)17-18(26-27-30(17)14-6-4-13(21)5-7-14)28-9-8-15(19(28)31)29-10-16(20(22,23)24)25-12(29)3/h5-8,12-13,18H,9-11H2,1-4H3;4-7,10-11,15H,8-9H2,1-3H3/t18-;15-/m00/s1.
What are the key properties of [(3S)-5-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-4-oxopentyl] methanesulfonate;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one?
[(3S)-5-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-4-oxopentyl] methanesulfonate;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one has a molecular weight of 1000.85 g/mol, XLogP of 8.83, 14 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-4-oxopentyl] methanesulfonate;(3S)-1-[1-(4-chlorophenyl)-5-propan-2-yltriazol-4-yl]-3-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 158797516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).