5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide

C25H23ClF2N4O2 — CID 1065648

IUPAC5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)Nc1ccc(N2CCCC2)c(C(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C25H23ClF2N4O2/c26-21-14-19(7-9-22(21)28)31-25(34)30-18-8-10-23(32-11-1-2-12-32)20(13-18)24(33)29-15-16-3-5-17(27)6-4-16/h3-10,13-14H,1-2,11-12,15H2,(H,29,33)(H2,30,31,34)
InChIKeyDMGMXAJJJYMSQS-UHFFFAOYSA-N
MW484.93 g/mol
LogP5.79
Rot. Bonds6

About 5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide

5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide (PubChem CID 1065648) has the molecular formula C25H23ClF2N4O2 and a molecular weight of 484.93 g/mol. Its IUPAC name is 5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
PubChem CID1065648
Molecular FormulaC25H23ClF2N4O2
Molecular Weight484.93 g/mol
Exact Mass484.15
IUPAC Name5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)Nc1ccc(N2CCCC2)c(C(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C25H23ClF2N4O2/c26-21-14-19(7-9-22(21)28)31-25(34)30-18-8-10-23(32-11-1-2-12-32)20(13-18)24(33)29-15-16-3-5-17(27)6-4-16/h3-10,13-14H,1-2,11-12,15H2,(H,29,33)(H2,30,31,34)
InChIKeyDMGMXAJJJYMSQS-UHFFFAOYSA-N
XLogP5.79
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.93
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(2,3-dichlorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
CID 1065628
5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 42756386
5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
CID 1065616
5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-(3-methoxypropyl)-2-piperidin-1-ylbenzamide
CID 3260050
5-(3,3-dimethylbutanoylamino)-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
CID 1063548
4-chloro-N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-pyrrolidin-1-ylphenyl]-3-nitrobenzamide
CID 42660746
5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
CID 1065631
N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-pyrrolidin-1-ylphenyl]-2,6-dimethoxybenzamide
CID 1063571
N-benzyl-5-[(2,3-dichlorophenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 42661807
N-benzyl-5-[(4-ethylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 1054766
5-[(4-chlorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide
CID 42678186
2-chloro-N-[3-[(4-fluorophenyl)methylcarbamoylamino]-4-piperidin-1-ylphenyl]benzamide
CID 50783204

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of 5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide (CID 1065648) is 5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide is O=C(Nc1ccc(F)c(Cl)c1)Nc1ccc(N2CCCC2)c(C(=O)NCc2ccc(F)cc2)c1.
What is the InChIKey of 5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide?
The InChIKey is DMGMXAJJJYMSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N4O2/c26-21-14-19(7-9-22(21)28)31-25(34)30-18-8-10-23(32-11-1-2-12-32)20(13-18)24(33)29-15-16-3-5-17(27)6-4-16/h3-10,13-14H,1-2,11-12,15H2,(H,29,33)(H2,30,31,34).
What are the key properties of 5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide?
5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide has a molecular weight of 484.93 g/mol, XLogP of 5.79, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 1065648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).