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

C28H31N3O3 — CID 134474953

IUPACN-(cyclohexylmethyl)-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide
SMILESO=C(NCC1CCCCC1)c1cccc([C@@H](CO)NC(=O)c2ccc(-c3ccncc3)cc2)c1
InChIInChI=1S/C28H31N3O3/c32-19-26(31-28(34)23-11-9-21(10-12-23)22-13-15-29-16-14-22)24-7-4-8-25(17-24)27(33)30-18-20-5-2-1-3-6-20/h4,7-17,20,26,32H,1-3,5-6,18-19H2,(H,30,33)(H,31,34)/t26-/m1/s1
InChIKeyMKSLDODSQFIWOS-AREMUKBSSA-N
MW457.57 g/mol
LogP4.52
Rot. Bonds8

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

N-(cyclohexylmethyl)-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide (PubChem CID 134474953) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide
PubChem CID134474953
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC NameN-(cyclohexylmethyl)-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide
SMILESO=C(NCC1CCCCC1)c1cccc([C@@H](CO)NC(=O)c2ccc(-c3ccncc3)cc2)c1
InChIInChI=1S/C28H31N3O3/c32-19-26(31-28(34)23-11-9-21(10-12-23)22-13-15-29-16-14-22)24-7-4-8-25(17-24)27(33)30-18-20-5-2-1-3-6-20/h4,7-17,20,26,32H,1-3,5-6,18-19H2,(H,30,33)(H,31,34)/t26-/m1/s1
InChIKeyMKSLDODSQFIWOS-AREMUKBSSA-N
XLogP4.52
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide?
The IUPAC name of N-(cyclohexylmethyl)-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide (CID 134474953) is N-(cyclohexylmethyl)-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide.
What is the SMILES notation for N-(cyclohexylmethyl)-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide?
The canonical SMILES for N-(cyclohexylmethyl)-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide is O=C(NCC1CCCCC1)c1cccc([C@@H](CO)NC(=O)c2ccc(-c3ccncc3)cc2)c1.
What is the InChIKey of N-(cyclohexylmethyl)-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide?
The InChIKey is MKSLDODSQFIWOS-AREMUKBSSA-N. The full InChI is InChI=1S/C28H31N3O3/c32-19-26(31-28(34)23-11-9-21(10-12-23)22-13-15-29-16-14-22)24-7-4-8-25(17-24)27(33)30-18-20-5-2-1-3-6-20/h4,7-17,20,26,32H,1-3,5-6,18-19H2,(H,30,33)(H,31,34)/t26-/m1/s1.
What are the key properties of N-(cyclohexylmethyl)-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide?
N-(cyclohexylmethyl)-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide has a molecular weight of 457.57 g/mol, XLogP of 4.52, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide is sourced from PubChem (CID 134474953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).