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

C28H31N3O4 — CID 134474984

IUPACN-[(1-hydroxycyclohexyl)methyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide
SMILESO=C(NCC1(O)CCCCC1)c1cccc([C@@H](CO)NC(=O)c2ccc(-c3ccncc3)cc2)c1
InChIInChI=1S/C28H31N3O4/c32-18-25(31-27(34)22-9-7-20(8-10-22)21-11-15-29-16-12-21)23-5-4-6-24(17-23)26(33)30-19-28(35)13-2-1-3-14-28/h4-12,15-17,25,32,35H,1-3,13-14,18-19H2,(H,30,33)(H,31,34)/t25-/m1/s1
InChIKeyQPQLDIJFYPURMU-RUZDIDTESA-N
MW473.57 g/mol
LogP3.64
Rot. Bonds8

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

N-[(1-hydroxycyclohexyl)methyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide (PubChem CID 134474984) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is N-[(1-hydroxycyclohexyl)methyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide.

Molecular Properties

Compound NameN-[(1-hydroxycyclohexyl)methyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide
PubChem CID134474984
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC NameN-[(1-hydroxycyclohexyl)methyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide
SMILESO=C(NCC1(O)CCCCC1)c1cccc([C@@H](CO)NC(=O)c2ccc(-c3ccncc3)cc2)c1
InChIInChI=1S/C28H31N3O4/c32-18-25(31-27(34)22-9-7-20(8-10-22)21-11-15-29-16-12-21)23-5-4-6-24(17-23)26(33)30-19-28(35)13-2-1-3-14-28/h4-12,15-17,25,32,35H,1-3,13-14,18-19H2,(H,30,33)(H,31,34)/t25-/m1/s1
InChIKeyQPQLDIJFYPURMU-RUZDIDTESA-N
XLogP3.64
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxycyclohexyl)methyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide?
The IUPAC name of N-[(1-hydroxycyclohexyl)methyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide (CID 134474984) is N-[(1-hydroxycyclohexyl)methyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide.
What is the SMILES notation for N-[(1-hydroxycyclohexyl)methyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide?
The canonical SMILES for N-[(1-hydroxycyclohexyl)methyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide is O=C(NCC1(O)CCCCC1)c1cccc([C@@H](CO)NC(=O)c2ccc(-c3ccncc3)cc2)c1.
What is the InChIKey of N-[(1-hydroxycyclohexyl)methyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide?
The InChIKey is QPQLDIJFYPURMU-RUZDIDTESA-N. The full InChI is InChI=1S/C28H31N3O4/c32-18-25(31-27(34)22-9-7-20(8-10-22)21-11-15-29-16-12-21)23-5-4-6-24(17-23)26(33)30-19-28(35)13-2-1-3-14-28/h4-12,15-17,25,32,35H,1-3,13-14,18-19H2,(H,30,33)(H,31,34)/t25-/m1/s1.
What are the key properties of N-[(1-hydroxycyclohexyl)methyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide?
N-[(1-hydroxycyclohexyl)methyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide has a molecular weight of 473.57 g/mol, XLogP of 3.64, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxycyclohexyl)methyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide is sourced from PubChem (CID 134474984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).