(2S,4R)-1-[2-(4-acetamidocyclohexyl)acetyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide

C27H32ClF3N4O6S — CID 46945226

IUPAC(2S,4R)-1-[2-(4-acetamidocyclohexyl)acetyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESCC(=O)NC1CCC(CC(=O)N2C[C@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3Cl)C[C@H]2C(=O)NC2(C#N)CC2)CC1
InChIInChI=1S/C27H32ClF3N4O6S/c1-16(36)33-18-4-2-17(3-5-18)10-24(37)35-13-20(12-22(35)25(38)34-26(14-32)8-9-26)42(39,40)23-7-6-19(11-21(23)28)41-15-27(29,30)31/h6-7,11,17-18,20,22H,2-5,8-10,12-13,15H2,1H3,(H,33,36)(H,34,38)/t17?,18?,20-,22+/m1/s1
InChIKeyOXJCJCAVNOKVMH-WJTCQHJGSA-N
MW633.09 g/mol
LogP3.28
Rot. Bonds9

About (2S,4R)-1-[2-(4-acetamidocyclohexyl)acetyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide

(2S,4R)-1-[2-(4-acetamidocyclohexyl)acetyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (PubChem CID 46945226) has the molecular formula C27H32ClF3N4O6S and a molecular weight of 633.09 g/mol. Its IUPAC name is (2S,4R)-1-[2-(4-acetamidocyclohexyl)acetyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(4-acetamidocyclohexyl)acetyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
PubChem CID46945226
Molecular FormulaC27H32ClF3N4O6S
Molecular Weight633.09 g/mol
Exact Mass632.17
IUPAC Name(2S,4R)-1-[2-(4-acetamidocyclohexyl)acetyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
SMILESCC(=O)NC1CCC(CC(=O)N2C[C@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3Cl)C[C@H]2C(=O)NC2(C#N)CC2)CC1
InChIInChI=1S/C27H32ClF3N4O6S/c1-16(36)33-18-4-2-17(3-5-18)10-24(37)35-13-20(12-22(35)25(38)34-26(14-32)8-9-26)42(39,40)23-7-6-19(11-21(23)28)41-15-27(29,30)31/h6-7,11,17-18,20,22H,2-5,8-10,12-13,15H2,1H3,(H,33,36)(H,34,38)/t17?,18?,20-,22+/m1/s1
InChIKeyOXJCJCAVNOKVMH-WJTCQHJGSA-N
XLogP3.28
TPSA145.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.09
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-1-[2-(4-acetamidocyclohexyl)acetyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(4-acetamidocyclohexyl)acetyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(4-acetamidocyclohexyl)acetyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide (CID 46945226) is (2S,4R)-1-[2-(4-acetamidocyclohexyl)acetyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(4-acetamidocyclohexyl)acetyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(4-acetamidocyclohexyl)acetyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is CC(=O)NC1CCC(CC(=O)N2C[C@H](S(=O)(=O)c3ccc(OCC(F)(F)F)cc3Cl)C[C@H]2C(=O)NC2(C#N)CC2)CC1.
What is the InChIKey of (2S,4R)-1-[2-(4-acetamidocyclohexyl)acetyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
The InChIKey is OXJCJCAVNOKVMH-WJTCQHJGSA-N. The full InChI is InChI=1S/C27H32ClF3N4O6S/c1-16(36)33-18-4-2-17(3-5-18)10-24(37)35-13-20(12-22(35)25(38)34-26(14-32)8-9-26)42(39,40)23-7-6-19(11-21(23)28)41-15-27(29,30)31/h6-7,11,17-18,20,22H,2-5,8-10,12-13,15H2,1H3,(H,33,36)(H,34,38)/t17?,18?,20-,22+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(4-acetamidocyclohexyl)acetyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(4-acetamidocyclohexyl)acetyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide has a molecular weight of 633.09 g/mol, XLogP of 3.28, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(4-acetamidocyclohexyl)acetyl]-4-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 46945226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).