4-chloro-N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-pyrrolidin-1-ylphenyl]-3-nitrobenzamide

C25H22ClFN4O4 — CID 42660746

IUPAC4-chloro-N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-pyrrolidin-1-ylphenyl]-3-nitrobenzamide
SMILESO=C(Nc1ccc(N2CCCC2)c(C(=O)NCc2ccc(F)cc2)c1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C25H22ClFN4O4/c26-21-9-5-17(13-23(21)31(34)35)24(32)29-19-8-10-22(30-11-1-2-12-30)20(14-19)25(33)28-15-16-3-6-18(27)7-4-16/h3-10,13-14H,1-2,11-12,15H2,(H,28,33)(H,29,32)
InChIKeyDDRSMLADQFATSR-UHFFFAOYSA-N
MW496.93 g/mol
LogP5.17
Rot. Bonds7

About 4-chloro-N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-pyrrolidin-1-ylphenyl]-3-nitrobenzamide

4-chloro-N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-pyrrolidin-1-ylphenyl]-3-nitrobenzamide (PubChem CID 42660746) has the molecular formula C25H22ClFN4O4 and a molecular weight of 496.93 g/mol. Its IUPAC name is 4-chloro-N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-pyrrolidin-1-ylphenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-pyrrolidin-1-ylphenyl]-3-nitrobenzamide
PubChem CID42660746
Molecular FormulaC25H22ClFN4O4
Molecular Weight496.93 g/mol
Exact Mass496.13
IUPAC Name4-chloro-N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-pyrrolidin-1-ylphenyl]-3-nitrobenzamide
SMILESO=C(Nc1ccc(N2CCCC2)c(C(=O)NCc2ccc(F)cc2)c1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C25H22ClFN4O4/c26-21-9-5-17(13-23(21)31(34)35)24(32)29-19-8-10-22(30-11-1-2-12-30)20(14-19)25(33)28-15-16-3-6-18(27)7-4-16/h3-10,13-14H,1-2,11-12,15H2,(H,28,33)(H,29,32)
InChIKeyDDRSMLADQFATSR-UHFFFAOYSA-N
XLogP5.17
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.93
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-nitro-N-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]benzamide
CID 1059317
4-chloro-N-(3-chloro-4-pyrrolidin-1-ylphenyl)-3-nitrobenzamide;hydrochloride
CID 163326580
5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
CID 1065648
5-[(2,3-dichlorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
CID 1065628
5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
CID 1065616
4-methyl-3-nitro-N-[4-piperidin-1-yl-3-(pyridin-3-ylmethylcarbamoyl)phenyl]benzamide
CID 1055047
N-benzyl-5-[(3-chlorobenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 1065996
N-benzyl-5-[(2-chloro-4-nitrobenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 42756992
N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-pyrrolidin-1-ylphenyl]-2,6-dimethoxybenzamide
CID 1063571
5-[(4-chlorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide
CID 42678186
5-(3,3-dimethylbutanoylamino)-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
CID 1063548
N-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide
CID 42678199

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-pyrrolidin-1-ylphenyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-pyrrolidin-1-ylphenyl]-3-nitrobenzamide (CID 42660746) is 4-chloro-N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-pyrrolidin-1-ylphenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-pyrrolidin-1-ylphenyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-pyrrolidin-1-ylphenyl]-3-nitrobenzamide is O=C(Nc1ccc(N2CCCC2)c(C(=O)NCc2ccc(F)cc2)c1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-pyrrolidin-1-ylphenyl]-3-nitrobenzamide?
The InChIKey is DDRSMLADQFATSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN4O4/c26-21-9-5-17(13-23(21)31(34)35)24(32)29-19-8-10-22(30-11-1-2-12-30)20(14-19)25(33)28-15-16-3-6-18(27)7-4-16/h3-10,13-14H,1-2,11-12,15H2,(H,28,33)(H,29,32).
What are the key properties of 4-chloro-N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-pyrrolidin-1-ylphenyl]-3-nitrobenzamide?
4-chloro-N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-pyrrolidin-1-ylphenyl]-3-nitrobenzamide has a molecular weight of 496.93 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-pyrrolidin-1-ylphenyl]-3-nitrobenzamide is sourced from PubChem (CID 42660746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).