N-[(4,4-difluorocyclohexyl)methyl]-3-[(1R)-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide

C28H29F2N3O2 — CID 134474957

IUPACN-[(4,4-difluorocyclohexyl)methyl]-3-[(1R)-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccc(-c2ccncc2)cc1)c1cccc(C(=O)NCC2CCC(F)(F)CC2)c1
InChIInChI=1S/C28H29F2N3O2/c1-19(33-27(35)23-7-5-21(6-8-23)22-11-15-31-16-12-22)24-3-2-4-25(17-24)26(34)32-18-20-9-13-28(29,30)14-10-20/h2-8,11-12,15-17,19-20H,9-10,13-14,18H2,1H3,(H,32,34)(H,33,35)/t19-/m1/s1
InChIKeyMVSANLNAWGDXMX-LJQANCHMSA-N
MW477.56 g/mol
LogP5.79
Rot. Bonds7

About N-[(4,4-difluorocyclohexyl)methyl]-3-[(1R)-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide

N-[(4,4-difluorocyclohexyl)methyl]-3-[(1R)-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide (PubChem CID 134474957) has the molecular formula C28H29F2N3O2 and a molecular weight of 477.56 g/mol. Its IUPAC name is N-[(4,4-difluorocyclohexyl)methyl]-3-[(1R)-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide.

Molecular Properties

Compound NameN-[(4,4-difluorocyclohexyl)methyl]-3-[(1R)-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide
PubChem CID134474957
Molecular FormulaC28H29F2N3O2
Molecular Weight477.56 g/mol
Exact Mass477.22
IUPAC NameN-[(4,4-difluorocyclohexyl)methyl]-3-[(1R)-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccc(-c2ccncc2)cc1)c1cccc(C(=O)NCC2CCC(F)(F)CC2)c1
InChIInChI=1S/C28H29F2N3O2/c1-19(33-27(35)23-7-5-21(6-8-23)22-11-15-31-16-12-22)24-3-2-4-25(17-24)26(34)32-18-20-9-13-28(29,30)14-10-20/h2-8,11-12,15-17,19-20H,9-10,13-14,18H2,1H3,(H,32,34)(H,33,35)/t19-/m1/s1
InChIKeyMVSANLNAWGDXMX-LJQANCHMSA-N
XLogP5.79
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(4,4-difluorocyclohexyl)methyl]-3-[(1R)-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(4,4-difluorocyclohexyl)methyl]-3-[(1R)-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide?
The IUPAC name of N-[(4,4-difluorocyclohexyl)methyl]-3-[(1R)-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide (CID 134474957) is N-[(4,4-difluorocyclohexyl)methyl]-3-[(1R)-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide.
What is the SMILES notation for N-[(4,4-difluorocyclohexyl)methyl]-3-[(1R)-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide?
The canonical SMILES for N-[(4,4-difluorocyclohexyl)methyl]-3-[(1R)-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide is C[C@@H](NC(=O)c1ccc(-c2ccncc2)cc1)c1cccc(C(=O)NCC2CCC(F)(F)CC2)c1.
What is the InChIKey of N-[(4,4-difluorocyclohexyl)methyl]-3-[(1R)-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide?
The InChIKey is MVSANLNAWGDXMX-LJQANCHMSA-N. The full InChI is InChI=1S/C28H29F2N3O2/c1-19(33-27(35)23-7-5-21(6-8-23)22-11-15-31-16-12-22)24-3-2-4-25(17-24)26(34)32-18-20-9-13-28(29,30)14-10-20/h2-8,11-12,15-17,19-20H,9-10,13-14,18H2,1H3,(H,32,34)(H,33,35)/t19-/m1/s1.
What are the key properties of N-[(4,4-difluorocyclohexyl)methyl]-3-[(1R)-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide?
N-[(4,4-difluorocyclohexyl)methyl]-3-[(1R)-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide has a molecular weight of 477.56 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,4-difluorocyclohexyl)methyl]-3-[(1R)-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide is sourced from PubChem (CID 134474957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).