N-[(S)-(4,4-difluorocyclohexyl)-[2-[(Z)-3-imino-4-[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]but-1-enyl]-1H-imidazol-5-yl]methyl]-3-propan-2-yltriazole-4-carboxamide

C26H33F5N8O2 — CID 170598813

IUPACN-[(S)-(4,4-difluorocyclohexyl)-[2-[(Z)-3-imino-4-[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]but-1-enyl]-1H-imidazol-5-yl]methyl]-3-propan-2-yltriazole-4-carboxamide
SMILES[H]/N=C(/C=C\c1ncc([C@@H](NC(=O)c2cnnn2C(C)C)C2CCC(F)(F)CC2)[nH]1)CC1C[C@@H](C(F)(F)F)CNC1=O
InChIInChI=1S/C26H33F5N8O2/c1-14(2)39-20(13-35-38-39)24(41)37-22(15-5-7-25(27,28)8-6-15)19-12-33-21(36-19)4-3-18(32)10-16-9-17(26(29,30)31)11-34-23(16)40/h3-4,12-17,22,32H,5-11H2,1-2H3,(H,33,36)(H,34,40)(H,37,41)/b4-3-,32-18-/t16?,17-,22+/m1/s1
InChIKeyTZPZZJKWNCLCCZ-PRLALKPYSA-N
MW584.59 g/mol
LogP4.62
Rot. Bonds9

About N-[(S)-(4,4-difluorocyclohexyl)-[2-[(Z)-3-imino-4-[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]but-1-enyl]-1H-imidazol-5-yl]methyl]-3-propan-2-yltriazole-4-carboxamide

N-[(S)-(4,4-difluorocyclohexyl)-[2-[(Z)-3-imino-4-[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]but-1-enyl]-1H-imidazol-5-yl]methyl]-3-propan-2-yltriazole-4-carboxamide (PubChem CID 170598813) has the molecular formula C26H33F5N8O2 and a molecular weight of 584.59 g/mol. Its IUPAC name is N-[(S)-(4,4-difluorocyclohexyl)-[2-[(Z)-3-imino-4-[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]but-1-enyl]-1H-imidazol-5-yl]methyl]-3-propan-2-yltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[(S)-(4,4-difluorocyclohexyl)-[2-[(Z)-3-imino-4-[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]but-1-enyl]-1H-imidazol-5-yl]methyl]-3-propan-2-yltriazole-4-carboxamide
PubChem CID170598813
Molecular FormulaC26H33F5N8O2
Molecular Weight584.59 g/mol
Exact Mass584.26
IUPAC NameN-[(S)-(4,4-difluorocyclohexyl)-[2-[(Z)-3-imino-4-[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]but-1-enyl]-1H-imidazol-5-yl]methyl]-3-propan-2-yltriazole-4-carboxamide
SMILES[H]/N=C(/C=C\c1ncc([C@@H](NC(=O)c2cnnn2C(C)C)C2CCC(F)(F)CC2)[nH]1)CC1C[C@@H](C(F)(F)F)CNC1=O
InChIInChI=1S/C26H33F5N8O2/c1-14(2)39-20(13-35-38-39)24(41)37-22(15-5-7-25(27,28)8-6-15)19-12-33-21(36-19)4-3-18(32)10-16-9-17(26(29,30)31)11-34-23(16)40/h3-4,12-17,22,32H,5-11H2,1-2H3,(H,33,36)(H,34,40)(H,37,41)/b4-3-,32-18-/t16?,17-,22+/m1/s1
InChIKeyTZPZZJKWNCLCCZ-PRLALKPYSA-N
XLogP4.62
TPSA141.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.59
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[2-[(Z)-3-imino-4-[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]but-1-enyl]-1H-imidazol-5-yl]methyl]-3-propan-2-yltriazole-4-carboxamide?
The IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[2-[(Z)-3-imino-4-[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]but-1-enyl]-1H-imidazol-5-yl]methyl]-3-propan-2-yltriazole-4-carboxamide (CID 170598813) is N-[(S)-(4,4-difluorocyclohexyl)-[2-[(Z)-3-imino-4-[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]but-1-enyl]-1H-imidazol-5-yl]methyl]-3-propan-2-yltriazole-4-carboxamide.
What is the SMILES notation for N-[(S)-(4,4-difluorocyclohexyl)-[2-[(Z)-3-imino-4-[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]but-1-enyl]-1H-imidazol-5-yl]methyl]-3-propan-2-yltriazole-4-carboxamide?
The canonical SMILES for N-[(S)-(4,4-difluorocyclohexyl)-[2-[(Z)-3-imino-4-[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]but-1-enyl]-1H-imidazol-5-yl]methyl]-3-propan-2-yltriazole-4-carboxamide is [H]/N=C(/C=C\c1ncc([C@@H](NC(=O)c2cnnn2C(C)C)C2CCC(F)(F)CC2)[nH]1)CC1C[C@@H](C(F)(F)F)CNC1=O.
What is the InChIKey of N-[(S)-(4,4-difluorocyclohexyl)-[2-[(Z)-3-imino-4-[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]but-1-enyl]-1H-imidazol-5-yl]methyl]-3-propan-2-yltriazole-4-carboxamide?
The InChIKey is TZPZZJKWNCLCCZ-PRLALKPYSA-N. The full InChI is InChI=1S/C26H33F5N8O2/c1-14(2)39-20(13-35-38-39)24(41)37-22(15-5-7-25(27,28)8-6-15)19-12-33-21(36-19)4-3-18(32)10-16-9-17(26(29,30)31)11-34-23(16)40/h3-4,12-17,22,32H,5-11H2,1-2H3,(H,33,36)(H,34,40)(H,37,41)/b4-3-,32-18-/t16?,17-,22+/m1/s1.
What are the key properties of N-[(S)-(4,4-difluorocyclohexyl)-[2-[(Z)-3-imino-4-[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]but-1-enyl]-1H-imidazol-5-yl]methyl]-3-propan-2-yltriazole-4-carboxamide?
N-[(S)-(4,4-difluorocyclohexyl)-[2-[(Z)-3-imino-4-[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]but-1-enyl]-1H-imidazol-5-yl]methyl]-3-propan-2-yltriazole-4-carboxamide has a molecular weight of 584.59 g/mol, XLogP of 4.62, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4,4-difluorocyclohexyl)-[2-[(Z)-3-imino-4-[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]but-1-enyl]-1H-imidazol-5-yl]methyl]-3-propan-2-yltriazole-4-carboxamide is sourced from PubChem (CID 170598813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).