N-(4,4-difluorocyclohexyl)-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide

C27H27F2N3O3 — CID 134475007

IUPACN-(4,4-difluorocyclohexyl)-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide
SMILESO=C(NC1CCC(F)(F)CC1)c1cccc([C@@H](CO)NC(=O)c2ccc(-c3ccncc3)cc2)c1
InChIInChI=1S/C27H27F2N3O3/c28-27(29)12-8-23(9-13-27)31-26(35)22-3-1-2-21(16-22)24(17-33)32-25(34)20-6-4-18(5-7-20)19-10-14-30-15-11-19/h1-7,10-11,14-16,23-24,33H,8-9,12-13,17H2,(H,31,35)(H,32,34)/t24-/m1/s1
InChIKeyVLUBUJTUWPHETD-XMMPIXPASA-N
MW479.53 g/mol
LogP4.52
Rot. Bonds7

About N-(4,4-difluorocyclohexyl)-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide

N-(4,4-difluorocyclohexyl)-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide (PubChem CID 134475007) has the molecular formula C27H27F2N3O3 and a molecular weight of 479.53 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide.

Molecular Properties

Compound NameN-(4,4-difluorocyclohexyl)-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide
PubChem CID134475007
Molecular FormulaC27H27F2N3O3
Molecular Weight479.53 g/mol
Exact Mass479.20
IUPAC NameN-(4,4-difluorocyclohexyl)-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide
SMILESO=C(NC1CCC(F)(F)CC1)c1cccc([C@@H](CO)NC(=O)c2ccc(-c3ccncc3)cc2)c1
InChIInChI=1S/C27H27F2N3O3/c28-27(29)12-8-23(9-13-27)31-26(35)22-3-1-2-21(16-22)24(17-33)32-25(34)20-6-4-18(5-7-20)19-10-14-30-15-11-19/h1-7,10-11,14-16,23-24,33H,8-9,12-13,17H2,(H,31,35)(H,32,34)/t24-/m1/s1
InChIKeyVLUBUJTUWPHETD-XMMPIXPASA-N
XLogP4.52
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-(4,4-difluorocyclohexyl)-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide with MolForge

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Related Compounds

Hydroxyethylamine-based inhibitor 17b
CID 6539273
N-[(1S)-1-benzyl-2-hydroxyethyl]-4-pyridin-4-ylbenzamide
CID 68513305
3-[3-(2-Benzoylamino-ethyl)-5-pyridin-3-ylmethyl-phenyl]-propionic acid
CID 10500482
3-[2-[1-[[4-(Aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]benzoic acid
CID 11576157
4-(2-amino-5-pyridin-4-yl-3-pyridinyl)-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118045453
4-(2-amino-5-pyridin-4-yl-3-pyridinyl)-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118045548
4-[2-amino-5-(3-methyl-4-pyridinyl)-3-pyridinyl]-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118045719
4-[2-amino-5-(3-methyl-4-pyridinyl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118046044
N-[(4,4-difluorocyclohexyl)methyl]-3-[(1R)-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide
CID 134474957
N-[(3-fluorophenyl)methyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide
CID 134474999
3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]benzamide
CID 139400387
N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(pyridin-4-ylamino)benzamide
CID 71521174

Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluorocyclohexyl)-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide?
The IUPAC name of N-(4,4-difluorocyclohexyl)-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide (CID 134475007) is N-(4,4-difluorocyclohexyl)-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide.
What is the SMILES notation for N-(4,4-difluorocyclohexyl)-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide?
The canonical SMILES for N-(4,4-difluorocyclohexyl)-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide is O=C(NC1CCC(F)(F)CC1)c1cccc([C@@H](CO)NC(=O)c2ccc(-c3ccncc3)cc2)c1.
What is the InChIKey of N-(4,4-difluorocyclohexyl)-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide?
The InChIKey is VLUBUJTUWPHETD-XMMPIXPASA-N. The full InChI is InChI=1S/C27H27F2N3O3/c28-27(29)12-8-23(9-13-27)31-26(35)22-3-1-2-21(16-22)24(17-33)32-25(34)20-6-4-18(5-7-20)19-10-14-30-15-11-19/h1-7,10-11,14-16,23-24,33H,8-9,12-13,17H2,(H,31,35)(H,32,34)/t24-/m1/s1.
What are the key properties of N-(4,4-difluorocyclohexyl)-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide?
N-(4,4-difluorocyclohexyl)-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide has a molecular weight of 479.53 g/mol, XLogP of 4.52, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluorocyclohexyl)-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide is sourced from PubChem (CID 134475007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).