N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-pyrrolidin-1-ylphenyl]-2,6-dimethoxybenzamide

C27H28FN3O4 — CID 1063571

IUPACN-[3-[(4-fluorophenyl)methylcarbamoyl]-4-pyrrolidin-1-ylphenyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)Nc1ccc(N2CCCC2)c(C(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C27H28FN3O4/c1-34-23-6-5-7-24(35-2)25(23)27(33)30-20-12-13-22(31-14-3-4-15-31)21(16-20)26(32)29-17-18-8-10-19(28)11-9-18/h5-13,16H,3-4,14-15,17H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyOJXRWHMJNWITEL-UHFFFAOYSA-N
MW477.54 g/mol
LogP4.63
Rot. Bonds8

About N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-pyrrolidin-1-ylphenyl]-2,6-dimethoxybenzamide

N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-pyrrolidin-1-ylphenyl]-2,6-dimethoxybenzamide (PubChem CID 1063571) has the molecular formula C27H28FN3O4 and a molecular weight of 477.54 g/mol. Its IUPAC name is N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-pyrrolidin-1-ylphenyl]-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-[(4-fluorophenyl)methylcarbamoyl]-4-pyrrolidin-1-ylphenyl]-2,6-dimethoxybenzamide
PubChem CID1063571
Molecular FormulaC27H28FN3O4
Molecular Weight477.54 g/mol
Exact Mass477.21
IUPAC NameN-[3-[(4-fluorophenyl)methylcarbamoyl]-4-pyrrolidin-1-ylphenyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)Nc1ccc(N2CCCC2)c(C(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C27H28FN3O4/c1-34-23-6-5-7-24(35-2)25(23)27(33)30-20-12-13-22(31-14-3-4-15-31)21(16-20)26(32)29-17-18-8-10-19(28)11-9-18/h5-13,16H,3-4,14-15,17H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyOJXRWHMJNWITEL-UHFFFAOYSA-N
XLogP4.63
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 54.63
H-Bond Donors ≤ 52
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

5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
CID 1065631
5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
CID 1065616
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-[3-[[(2R)-butan-2-yl]carbamoyl]-4-pyrrolidin-1-ylphenyl]-2,6-dimethoxybenzamide
CID 1059204
N-benzyl-5-[(2-methoxyphenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 1066972
N-benzyl-5-[(3-methoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 1054769
5-[(2,4-dimethoxybenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)benzamide
CID 1054167
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
N-[(4-fluorophenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(2-phenylcyclopropanecarbonyl)amino]benzamide
CID 3978424
N-[(4-fluorophenyl)methyl]-5-[(3-methoxybenzoyl)amino]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide
CID 42678204

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-pyrrolidin-1-ylphenyl]-2,6-dimethoxybenzamide?
The IUPAC name of N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-pyrrolidin-1-ylphenyl]-2,6-dimethoxybenzamide (CID 1063571) is N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-pyrrolidin-1-ylphenyl]-2,6-dimethoxybenzamide.
What is the SMILES notation for N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-pyrrolidin-1-ylphenyl]-2,6-dimethoxybenzamide?
The canonical SMILES for N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-pyrrolidin-1-ylphenyl]-2,6-dimethoxybenzamide is COc1cccc(OC)c1C(=O)Nc1ccc(N2CCCC2)c(C(=O)NCc2ccc(F)cc2)c1.
What is the InChIKey of N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-pyrrolidin-1-ylphenyl]-2,6-dimethoxybenzamide?
The InChIKey is OJXRWHMJNWITEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O4/c1-34-23-6-5-7-24(35-2)25(23)27(33)30-20-12-13-22(31-14-3-4-15-31)21(16-20)26(32)29-17-18-8-10-19(28)11-9-18/h5-13,16H,3-4,14-15,17H2,1-2H3,(H,29,32)(H,30,33).
What are the key properties of N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-pyrrolidin-1-ylphenyl]-2,6-dimethoxybenzamide?
N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-pyrrolidin-1-ylphenyl]-2,6-dimethoxybenzamide has a molecular weight of 477.54 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-pyrrolidin-1-ylphenyl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 1063571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).