N-[(2R)-1-(3-cyano-4,5-difluorophenyl)sulfonylazetidine-2-carbonyl]-1-cyclohexyl-N-phenylimidazole-4-carboxamide

C27H25F2N5O4S — CID 165152823

IUPACN-[(2R)-1-(3-cyano-4,5-difluorophenyl)sulfonylazetidine-2-carbonyl]-1-cyclohexyl-N-phenylimidazole-4-carboxamide
SMILESN#Cc1cc(S(=O)(=O)N2CC[C@@H]2C(=O)N(C(=O)c2cn(C3CCCCC3)cn2)c2ccccc2)cc(F)c1F
InChIInChI=1S/C27H25F2N5O4S/c28-22-14-21(13-18(15-30)25(22)29)39(37,38)33-12-11-24(33)27(36)34(20-9-5-2-6-10-20)26(35)23-16-32(17-31-23)19-7-3-1-4-8-19/h2,5-6,9-10,13-14,16-17,19,24H,1,3-4,7-8,11-12H2/t24-/m1/s1
InChIKeyFVWZXYDATUMGSS-XMMPIXPASA-N
MW553.59 g/mol
LogP4.17
Rot. Bonds6

About N-[(2R)-1-(3-cyano-4,5-difluorophenyl)sulfonylazetidine-2-carbonyl]-1-cyclohexyl-N-phenylimidazole-4-carboxamide

N-[(2R)-1-(3-cyano-4,5-difluorophenyl)sulfonylazetidine-2-carbonyl]-1-cyclohexyl-N-phenylimidazole-4-carboxamide (PubChem CID 165152823) has the molecular formula C27H25F2N5O4S and a molecular weight of 553.59 g/mol. Its IUPAC name is N-[(2R)-1-(3-cyano-4,5-difluorophenyl)sulfonylazetidine-2-carbonyl]-1-cyclohexyl-N-phenylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-(3-cyano-4,5-difluorophenyl)sulfonylazetidine-2-carbonyl]-1-cyclohexyl-N-phenylimidazole-4-carboxamide
PubChem CID165152823
Molecular FormulaC27H25F2N5O4S
Molecular Weight553.59 g/mol
Exact Mass553.16
IUPAC NameN-[(2R)-1-(3-cyano-4,5-difluorophenyl)sulfonylazetidine-2-carbonyl]-1-cyclohexyl-N-phenylimidazole-4-carboxamide
SMILESN#Cc1cc(S(=O)(=O)N2CC[C@@H]2C(=O)N(C(=O)c2cn(C3CCCCC3)cn2)c2ccccc2)cc(F)c1F
InChIInChI=1S/C27H25F2N5O4S/c28-22-14-21(13-18(15-30)25(22)29)39(37,38)33-12-11-24(33)27(36)34(20-9-5-2-6-10-20)26(35)23-16-32(17-31-23)19-7-3-1-4-8-19/h2,5-6,9-10,13-14,16-17,19,24H,1,3-4,7-8,11-12H2/t24-/m1/s1
InChIKeyFVWZXYDATUMGSS-XMMPIXPASA-N
XLogP4.17
TPSA116.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.59
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(3-cyano-4,5-difluorophenyl)sulfonylazetidine-2-carbonyl]-1-cyclohexyl-N-phenylimidazole-4-carboxamide?
The IUPAC name of N-[(2R)-1-(3-cyano-4,5-difluorophenyl)sulfonylazetidine-2-carbonyl]-1-cyclohexyl-N-phenylimidazole-4-carboxamide (CID 165152823) is N-[(2R)-1-(3-cyano-4,5-difluorophenyl)sulfonylazetidine-2-carbonyl]-1-cyclohexyl-N-phenylimidazole-4-carboxamide.
What is the SMILES notation for N-[(2R)-1-(3-cyano-4,5-difluorophenyl)sulfonylazetidine-2-carbonyl]-1-cyclohexyl-N-phenylimidazole-4-carboxamide?
The canonical SMILES for N-[(2R)-1-(3-cyano-4,5-difluorophenyl)sulfonylazetidine-2-carbonyl]-1-cyclohexyl-N-phenylimidazole-4-carboxamide is N#Cc1cc(S(=O)(=O)N2CC[C@@H]2C(=O)N(C(=O)c2cn(C3CCCCC3)cn2)c2ccccc2)cc(F)c1F.
What is the InChIKey of N-[(2R)-1-(3-cyano-4,5-difluorophenyl)sulfonylazetidine-2-carbonyl]-1-cyclohexyl-N-phenylimidazole-4-carboxamide?
The InChIKey is FVWZXYDATUMGSS-XMMPIXPASA-N. The full InChI is InChI=1S/C27H25F2N5O4S/c28-22-14-21(13-18(15-30)25(22)29)39(37,38)33-12-11-24(33)27(36)34(20-9-5-2-6-10-20)26(35)23-16-32(17-31-23)19-7-3-1-4-8-19/h2,5-6,9-10,13-14,16-17,19,24H,1,3-4,7-8,11-12H2/t24-/m1/s1.
What are the key properties of N-[(2R)-1-(3-cyano-4,5-difluorophenyl)sulfonylazetidine-2-carbonyl]-1-cyclohexyl-N-phenylimidazole-4-carboxamide?
N-[(2R)-1-(3-cyano-4,5-difluorophenyl)sulfonylazetidine-2-carbonyl]-1-cyclohexyl-N-phenylimidazole-4-carboxamide has a molecular weight of 553.59 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(3-cyano-4,5-difluorophenyl)sulfonylazetidine-2-carbonyl]-1-cyclohexyl-N-phenylimidazole-4-carboxamide is sourced from PubChem (CID 165152823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).