CID 177143271

C32H34BFN2O — CID 177143271

IUPAC—
SMILES[B]/C(=C/C)c1ccc(C(=O)N2CCC(C(=C)N(Cc3cccc(F)c3)c3ccccc3C)CC2)cc1C
InChIInChI=1S/C32H34BFN2O/c1-5-30(33)29-14-13-27(19-23(29)3)32(37)35-17-15-26(16-18-35)24(4)36(31-12-7-6-9-22(31)2)21-25-10-8-11-28(34)20-25/h5-14,19-20,26H,4,15-18,21H2,1-3H3/b30-5+
InChIKeyIJLDBCGLDMBUHU-NZRVNVCISA-N
MW492.45 g/mol
LogP7.04
Rot. Bonds7

About CID 177143271

CID 177143271 (PubChem CID 177143271) has the molecular formula C32H34BFN2O and a molecular weight of 492.45 g/mol.

Molecular Properties

Compound NameCID 177143271
PubChem CID177143271
Molecular FormulaC32H34BFN2O
Molecular Weight492.45 g/mol
Exact Mass492.27
IUPAC Name—
SMILES[B]/C(=C/C)c1ccc(C(=O)N2CCC(C(=C)N(Cc3cccc(F)c3)c3ccccc3C)CC2)cc1C
InChIInChI=1S/C32H34BFN2O/c1-5-30(33)29-14-13-27(19-23(29)3)32(37)35-17-15-26(16-18-35)24(4)36(31-12-7-6-9-22(31)2)21-25-10-8-11-28(34)20-25/h5-14,19-20,26H,4,15-18,21H2,1-3H3/b30-5+
InChIKeyIJLDBCGLDMBUHU-NZRVNVCISA-N
XLogP7.04
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.45
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-fluorobenzenecarboximidoyl)-3-methylphenyl]-[4-[1-[N-[(3-fluorophenyl)methyl]-2-methylanilino]ethenyl]piperidin-1-yl]methanone
CID 177143249
[4-[1-[N-(difluoromethyl)-2-methylanilino]ethenyl]piperidin-1-yl]-[4-(3-fluoroanilino)-3-[(Z)-hex-2-en-2-yl]phenyl]methanone
CID 177142368
ethane;[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(Z)-1-(4-methylphenyl)prop-1-enyl]phenyl]methanone
CID 177142709
[4-[1-[(3-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]-[3-methyl-4-[(1Z)-4-methyl-1-(4-methylphenyl)penta-1,4-dienyl]phenyl]methanone
CID 177142675
[4-(2-fluorobenzenecarboximidoyl)-3-methylphenyl]-[4-[1-[2-methyl-N-(1-pyridin-2-ylethyl)anilino]ethenyl]piperidin-1-yl]methanone
CID 177142354
N-cyclopropyl-1-(2,2-dimethylpropanoyl)-N-[(3-fluorophenyl)methyl]piperidine-4-carboxamide
CID 55582556
N-ethyl-N-[(3-fluorophenyl)methyl]-1-(furan-3-carbonyl)piperidine-4-carboxamide
CID 134048626
N-benzyl-2-[1-(3-fluorobenzoyl)piperidin-4-yl]-N,6-dimethylpyridine-3-carboxamide
CID 42852096
[1-(3-fluorobenzoyl)piperidin-4-yl]-(4-fluorophenyl)methanone
CID 1438163
[(2Z)-2-butylidene-1-[1-(3-fluorophenyl)ethenyl]piperidin-4-yl]-[4-[1-[N-(difluoromethyl)-2-methylanilino]ethenyl]piperidin-1-yl]methanone
CID 177143215
ethane;[4-[(Z)-1-(3-fluorophenyl)but-1-enyl]-3-[(E)-prop-1-enyl]phenyl]-[4-[1-[2-methyl-N-(1-pyridin-2-ylethyl)anilino]ethyl]piperidin-1-yl]methanone
CID 177142384
N-[2-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-oxoethyl]-N-(2-methylphenyl)methanesulfonamide
CID 30855292

Frequently Asked Questions

What is the IUPAC name of CID 177143271?
The IUPAC name of CID 177143271 (CID 177143271) is not available.
What is the SMILES notation for CID 177143271?
The canonical SMILES for CID 177143271 is [B]/C(=C/C)c1ccc(C(=O)N2CCC(C(=C)N(Cc3cccc(F)c3)c3ccccc3C)CC2)cc1C.
What is the InChIKey of CID 177143271?
The InChIKey is IJLDBCGLDMBUHU-NZRVNVCISA-N. The full InChI is InChI=1S/C32H34BFN2O/c1-5-30(33)29-14-13-27(19-23(29)3)32(37)35-17-15-26(16-18-35)24(4)36(31-12-7-6-9-22(31)2)21-25-10-8-11-28(34)20-25/h5-14,19-20,26H,4,15-18,21H2,1-3H3/b30-5+.
What are the key properties of CID 177143271?
CID 177143271 has a molecular weight of 492.45 g/mol, XLogP of 7.04, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177143271 is sourced from PubChem (CID 177143271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).