5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide

C27H29FN4O4 — CID 1065631

IUPAC5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
SMILESCOc1ccc(NC(=O)Nc2ccc(N3CCCC3)c(C(=O)NCc3ccc(F)cc3)c2)c(OC)c1
InChIInChI=1S/C27H29FN4O4/c1-35-21-10-11-23(25(16-21)36-2)31-27(34)30-20-9-12-24(32-13-3-4-14-32)22(15-20)26(33)29-17-18-5-7-19(28)8-6-18/h5-12,15-16H,3-4,13-14,17H2,1-2H3,(H,29,33)(H2,30,31,34)
InChIKeyAUQLGWRIVDFRMP-UHFFFAOYSA-N
MW492.55 g/mol
LogP5.02
Rot. Bonds8

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

5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide (PubChem CID 1065631) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is 5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
PubChem CID1065631
Molecular FormulaC27H29FN4O4
Molecular Weight492.55 g/mol
Exact Mass492.22
IUPAC Name5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
SMILESCOc1ccc(NC(=O)Nc2ccc(N3CCCC3)c(C(=O)NCc3ccc(F)cc3)c2)c(OC)c1
InChIInChI=1S/C27H29FN4O4/c1-35-21-10-11-23(25(16-21)36-2)31-27(34)30-20-9-12-24(32-13-3-4-14-32)22(15-20)26(33)29-17-18-5-7-19(28)8-6-18/h5-12,15-16H,3-4,13-14,17H2,1-2H3,(H,29,33)(H2,30,31,34)
InChIKeyAUQLGWRIVDFRMP-UHFFFAOYSA-N
XLogP5.02
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.55
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-5-[(2-methoxyphenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 1066972
N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-pyrrolidin-1-ylphenyl]-2,6-dimethoxybenzamide
CID 1063571
5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-(2-phenylethyl)-2-pyrrolidin-1-ylbenzamide
CID 1065465
5-[(2,4-dimethoxybenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)benzamide
CID 1054167
N-benzyl-5-[(3-methoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 1054769
5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
CID 1065616
5-[(2,3-dichlorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
CID 1065628
5-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
CID 1065648
5-[(2,4-dimethoxyphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)benzamide
CID 42752990
5-[(3-ethylphenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 3371895
5-(3,3-dimethylbutanoylamino)-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
CID 1063548
N-benzyl-5-[(2,4-dimethoxybenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 1064743

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of 5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide (CID 1065631) is 5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide is COc1ccc(NC(=O)Nc2ccc(N3CCCC3)c(C(=O)NCc3ccc(F)cc3)c2)c(OC)c1.
What is the InChIKey of 5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide?
The InChIKey is AUQLGWRIVDFRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O4/c1-35-21-10-11-23(25(16-21)36-2)31-27(34)30-20-9-12-24(32-13-3-4-14-32)22(15-20)26(33)29-17-18-5-7-19(28)8-6-18/h5-12,15-16H,3-4,13-14,17H2,1-2H3,(H,29,33)(H2,30,31,34).
What are the key properties of 5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide?
5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide has a molecular weight of 492.55 g/mol, XLogP of 5.02, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 1065631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).