[4-[[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]amino]-3-nitrophenyl]-phenylmethanone

C23H18F2N4O3 — CID 41037889

IUPAC[4-[[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]amino]-3-nitrophenyl]-phenylmethanone
SMILESC[C@@H](Nc1ccc(C(=O)c2ccccc2)cc1[N+](=O)[O-])c1nc2ccccc2n1C(F)F
InChIInChI=1S/C23H18F2N4O3/c1-14(22-27-17-9-5-6-10-19(17)28(22)23(24)25)26-18-12-11-16(13-20(18)29(31)32)21(30)15-7-3-2-4-8-15/h2-14,23,26H,1H3/t14-/m1/s1
InChIKeyBBSMFOPGPWQMCJ-CQSZACIVSA-N
MW436.42 g/mol
LogP5.74
Rot. Bonds7

About [4-[[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]amino]-3-nitrophenyl]-phenylmethanone

[4-[[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]amino]-3-nitrophenyl]-phenylmethanone (PubChem CID 41037889) has the molecular formula C23H18F2N4O3 and a molecular weight of 436.42 g/mol. Its IUPAC name is [4-[[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]amino]-3-nitrophenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]amino]-3-nitrophenyl]-phenylmethanone
PubChem CID41037889
Molecular FormulaC23H18F2N4O3
Molecular Weight436.42 g/mol
Exact Mass436.13
IUPAC Name[4-[[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]amino]-3-nitrophenyl]-phenylmethanone
SMILESC[C@@H](Nc1ccc(C(=O)c2ccccc2)cc1[N+](=O)[O-])c1nc2ccccc2n1C(F)F
InChIInChI=1S/C23H18F2N4O3/c1-14(22-27-17-9-5-6-10-19(17)28(22)23(24)25)26-18-12-11-16(13-20(18)29(31)32)21(30)15-7-3-2-4-8-15/h2-14,23,26H,1H3/t14-/m1/s1
InChIKeyBBSMFOPGPWQMCJ-CQSZACIVSA-N
XLogP5.74
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.42
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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[3-nitro-4-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]phenyl]-phenylmethanone
CID 133374521
[4-[[(1R)-1-(furan-2-yl)ethyl]amino]-3-nitrophenyl]-phenylmethanone
CID 9026379
N-[2-[1-(difluoromethyl)benzimidazol-2-yl]propyl]-2,4-dinitroaniline
CID 42926931
[4-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-3-nitrophenyl]-phenylmethanone
CID 24541699
[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-(cyclopropylamino)-3-nitrobenzoate
CID 32753137
N-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-4-(2-phenylethynyl)benzamide
CID 24597937
[3-nitro-4-[[phenyl(pyridin-2-yl)methyl]amino]phenyl]-phenylmethanone
CID 18229956
[4-[[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone
CID 134032227
2-(4-benzoyl-2-nitroanilino)-2-(4-fluorophenyl)acetamide
CID 133476248
(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethanol
CID 7042738
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Frequently Asked Questions

What is the IUPAC name of [4-[[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]amino]-3-nitrophenyl]-phenylmethanone?
The IUPAC name of [4-[[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]amino]-3-nitrophenyl]-phenylmethanone (CID 41037889) is [4-[[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]amino]-3-nitrophenyl]-phenylmethanone.
What is the SMILES notation for [4-[[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]amino]-3-nitrophenyl]-phenylmethanone?
The canonical SMILES for [4-[[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]amino]-3-nitrophenyl]-phenylmethanone is C[C@@H](Nc1ccc(C(=O)c2ccccc2)cc1[N+](=O)[O-])c1nc2ccccc2n1C(F)F.
What is the InChIKey of [4-[[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]amino]-3-nitrophenyl]-phenylmethanone?
The InChIKey is BBSMFOPGPWQMCJ-CQSZACIVSA-N. The full InChI is InChI=1S/C23H18F2N4O3/c1-14(22-27-17-9-5-6-10-19(17)28(22)23(24)25)26-18-12-11-16(13-20(18)29(31)32)21(30)15-7-3-2-4-8-15/h2-14,23,26H,1H3/t14-/m1/s1.
What are the key properties of [4-[[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]amino]-3-nitrophenyl]-phenylmethanone?
[4-[[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]amino]-3-nitrophenyl]-phenylmethanone has a molecular weight of 436.42 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1R)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]amino]-3-nitrophenyl]-phenylmethanone is sourced from PubChem (CID 41037889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).