5-chloro-N-[(4,4-difluoro-1-methylcyclohexyl)-[3-[(Z)-1-iminobut-2-en-2-yl]phenyl]methyl]-3-(2-fluorobutan-2-yl)pyridine-2-carboxamide

C28H33ClF3N3O — CID 144757012

IUPAC5-chloro-N-[(4,4-difluoro-1-methylcyclohexyl)-[3-[(Z)-1-iminobut-2-en-2-yl]phenyl]methyl]-3-(2-fluorobutan-2-yl)pyridine-2-carboxamide
SMILES[H]/N=C/C(=C\C)c1cccc(C(NC(=O)c2ncc(Cl)cc2C(C)(F)CC)C2(C)CCC(F)(F)CC2)c1
InChIInChI=1S/C28H33ClF3N3O/c1-5-18(16-33)19-8-7-9-20(14-19)24(26(3)10-12-28(31,32)13-11-26)35-25(36)23-22(27(4,30)6-2)15-21(29)17-34-23/h5,7-9,14-17,24,33H,6,10-13H2,1-4H3,(H,35,36)/b18-5+,33-16+
InChIKeyYWUQWAQZPOWHEQ-APPFODIXSA-N
MW520.04 g/mol
LogP8.07
Rot. Bonds8

About 5-chloro-N-[(4,4-difluoro-1-methylcyclohexyl)-[3-[(Z)-1-iminobut-2-en-2-yl]phenyl]methyl]-3-(2-fluorobutan-2-yl)pyridine-2-carboxamide

5-chloro-N-[(4,4-difluoro-1-methylcyclohexyl)-[3-[(Z)-1-iminobut-2-en-2-yl]phenyl]methyl]-3-(2-fluorobutan-2-yl)pyridine-2-carboxamide (PubChem CID 144757012) has the molecular formula C28H33ClF3N3O and a molecular weight of 520.04 g/mol. Its IUPAC name is 5-chloro-N-[(4,4-difluoro-1-methylcyclohexyl)-[3-[(Z)-1-iminobut-2-en-2-yl]phenyl]methyl]-3-(2-fluorobutan-2-yl)pyridine-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(4,4-difluoro-1-methylcyclohexyl)-[3-[(Z)-1-iminobut-2-en-2-yl]phenyl]methyl]-3-(2-fluorobutan-2-yl)pyridine-2-carboxamide
PubChem CID144757012
Molecular FormulaC28H33ClF3N3O
Molecular Weight520.04 g/mol
Exact Mass519.23
IUPAC Name5-chloro-N-[(4,4-difluoro-1-methylcyclohexyl)-[3-[(Z)-1-iminobut-2-en-2-yl]phenyl]methyl]-3-(2-fluorobutan-2-yl)pyridine-2-carboxamide
SMILES[H]/N=C/C(=C\C)c1cccc(C(NC(=O)c2ncc(Cl)cc2C(C)(F)CC)C2(C)CCC(F)(F)CC2)c1
InChIInChI=1S/C28H33ClF3N3O/c1-5-18(16-33)19-8-7-9-20(14-19)24(26(3)10-12-28(31,32)13-11-26)35-25(36)23-22(27(4,30)6-2)15-21(29)17-34-23/h5,7-9,14-17,24,33H,6,10-13H2,1-4H3,(H,35,36)/b18-5+,33-16+
InChIKeyYWUQWAQZPOWHEQ-APPFODIXSA-N
XLogP8.07
TPSA65.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.04
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4-difluoro-1-[1-[3-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethyl]cyclohexane-1-carbaldehyde
CID 144756926
(Z)-2-phenylbut-2-en-1-imine;propane
CID 166165004
(E)-2-ethenylimino-N-[(3-ethoxyphenyl)-(1-methylcyclohexyl)methyl]-5,5-difluoro-3,4-dimethylhex-3-enamide
CID 144756920
N-[1-(3-chlorophenyl)ethyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 46518843
N-[(4-chloro-2-pyridinyl)-(4,4-difluoro-1-hydroxycyclohexyl)methyl]isoquinoline-1-carboxamide
CID 121281309
N-[1-(3-chlorophenyl)ethyl]-3-(trifluoromethyl)pyridine-4-carboxamide
CID 166229323
1-[amino-(3-chlorophenyl)methyl]-4-fluorocyclohexan-1-ol;3-chloro-N-[(3-chlorophenyl)-(4-fluoro-1-hydroxycyclohexyl)methyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 161469134
tert-butyl N-[(4S)-1-[(1R)-1-[3-[[(1S)-1-(3-chlorophenyl)ethyl]carbamoyl]phenyl]ethyl]-4-methyl-6-oxo-4-propan-2-yl-5H-pyrimidin-2-yl]carbamate
CID 125498788
N-[(3-bromophenyl)-(1-hydroxycyclopentyl)methyl]-3-chloropyridine-2-carboxamide
CID 121280934
N-[(1R)-1-(3-chlorophenyl)ethyl]-3,4,5-triethoxybenzamide
CID 7944603
2,6-dichloro-N-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]benzamide
CID 87120690
2-(dimethylamino)-N-[(R)-[3-fluoro-4-(trifluoromethyl)phenyl]-(1-methylcyclopropyl)methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 137162810

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(4,4-difluoro-1-methylcyclohexyl)-[3-[(Z)-1-iminobut-2-en-2-yl]phenyl]methyl]-3-(2-fluorobutan-2-yl)pyridine-2-carboxamide?
The IUPAC name of 5-chloro-N-[(4,4-difluoro-1-methylcyclohexyl)-[3-[(Z)-1-iminobut-2-en-2-yl]phenyl]methyl]-3-(2-fluorobutan-2-yl)pyridine-2-carboxamide (CID 144757012) is 5-chloro-N-[(4,4-difluoro-1-methylcyclohexyl)-[3-[(Z)-1-iminobut-2-en-2-yl]phenyl]methyl]-3-(2-fluorobutan-2-yl)pyridine-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(4,4-difluoro-1-methylcyclohexyl)-[3-[(Z)-1-iminobut-2-en-2-yl]phenyl]methyl]-3-(2-fluorobutan-2-yl)pyridine-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(4,4-difluoro-1-methylcyclohexyl)-[3-[(Z)-1-iminobut-2-en-2-yl]phenyl]methyl]-3-(2-fluorobutan-2-yl)pyridine-2-carboxamide is [H]/N=C/C(=C\C)c1cccc(C(NC(=O)c2ncc(Cl)cc2C(C)(F)CC)C2(C)CCC(F)(F)CC2)c1.
What is the InChIKey of 5-chloro-N-[(4,4-difluoro-1-methylcyclohexyl)-[3-[(Z)-1-iminobut-2-en-2-yl]phenyl]methyl]-3-(2-fluorobutan-2-yl)pyridine-2-carboxamide?
The InChIKey is YWUQWAQZPOWHEQ-APPFODIXSA-N. The full InChI is InChI=1S/C28H33ClF3N3O/c1-5-18(16-33)19-8-7-9-20(14-19)24(26(3)10-12-28(31,32)13-11-26)35-25(36)23-22(27(4,30)6-2)15-21(29)17-34-23/h5,7-9,14-17,24,33H,6,10-13H2,1-4H3,(H,35,36)/b18-5+,33-16+.
What are the key properties of 5-chloro-N-[(4,4-difluoro-1-methylcyclohexyl)-[3-[(Z)-1-iminobut-2-en-2-yl]phenyl]methyl]-3-(2-fluorobutan-2-yl)pyridine-2-carboxamide?
5-chloro-N-[(4,4-difluoro-1-methylcyclohexyl)-[3-[(Z)-1-iminobut-2-en-2-yl]phenyl]methyl]-3-(2-fluorobutan-2-yl)pyridine-2-carboxamide has a molecular weight of 520.04 g/mol, XLogP of 8.07, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(4,4-difluoro-1-methylcyclohexyl)-[3-[(Z)-1-iminobut-2-en-2-yl]phenyl]methyl]-3-(2-fluorobutan-2-yl)pyridine-2-carboxamide is sourced from PubChem (CID 144757012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).