4-(fluoromethyl)-N-[1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]benzamide

C31H29FN4O3 — CID 69431121

IUPAC4-(fluoromethyl)-N-[1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]benzamide
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc(N2CCC(NC(=O)c3ccc(CF)cc3)C2)cc1
InChIInChI=1S/C31H29FN4O3/c32-20-22-6-8-23(9-7-22)30(37)33-26-18-19-36(21-26)27-14-10-24(11-15-27)34-31(38)35-25-12-16-29(17-13-25)39-28-4-2-1-3-5-28/h1-17,26H,18-21H2,(H,33,37)(H2,34,35,38)
InChIKeyCQUWIHXTFPQRIH-UHFFFAOYSA-N
MW524.60 g/mol
LogP6.60
Rot. Bonds8

About 4-(fluoromethyl)-N-[1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]benzamide

4-(fluoromethyl)-N-[1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]benzamide (PubChem CID 69431121) has the molecular formula C31H29FN4O3 and a molecular weight of 524.60 g/mol. Its IUPAC name is 4-(fluoromethyl)-N-[1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-(fluoromethyl)-N-[1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]benzamide
PubChem CID69431121
Molecular FormulaC31H29FN4O3
Molecular Weight524.60 g/mol
Exact Mass524.22
IUPAC Name4-(fluoromethyl)-N-[1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]benzamide
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc(N2CCC(NC(=O)c3ccc(CF)cc3)C2)cc1
InChIInChI=1S/C31H29FN4O3/c32-20-22-6-8-23(9-7-22)30(37)33-26-18-19-36(21-26)27-14-10-24(11-15-27)34-31(38)35-25-12-16-29(17-13-25)39-28-4-2-1-3-5-28/h1-17,26H,18-21H2,(H,33,37)(H2,34,35,38)
InChIKeyCQUWIHXTFPQRIH-UHFFFAOYSA-N
XLogP6.60
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.60
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methyl-1,2-oxazol-5-yl)-N-[1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]propanamide
CID 69431819
N-[4-[(3S)-3-benzamidopyrrolidin-1-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 68750659
4-(4-fluorophenoxy)-N-[4-[3-(2-oxopropylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 21105593
N-[4-(4-methoxypiperidin-1-yl)phenyl]-4-phenoxybenzamide
CID 90595819
4-phenoxy-N-(4-piperidin-1-ylphenyl)benzamide
CID 7922461
N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-(phenylcarbamoylamino)benzamide
CID 56556326
N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]benzamide
CID 71863722
N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-4-(phenylcarbamoylamino)benzamide
CID 56568887
1-(1-acetylpiperidin-4-yl)-3-(4-phenoxyphenyl)urea
CID 25070785
N-(1-azabicyclo[2.2.1]heptan-3-yl)-4-phenoxybenzamide
CID 22573649
4-[3-(pyridine-3-carbonylamino)pyrrolidin-1-yl]benzoic acid
CID 66622606
N-[1-[4-[(9-ethylcarbazol-3-yl)carbamoylamino]phenyl]pyrrolidin-3-yl]propanamide
CID 91064580

Frequently Asked Questions

What is the IUPAC name of 4-(fluoromethyl)-N-[1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]benzamide?
The IUPAC name of 4-(fluoromethyl)-N-[1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]benzamide (CID 69431121) is 4-(fluoromethyl)-N-[1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-(fluoromethyl)-N-[1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-(fluoromethyl)-N-[1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]benzamide is O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc(N2CCC(NC(=O)c3ccc(CF)cc3)C2)cc1.
What is the InChIKey of 4-(fluoromethyl)-N-[1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]benzamide?
The InChIKey is CQUWIHXTFPQRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O3/c32-20-22-6-8-23(9-7-22)30(37)33-26-18-19-36(21-26)27-14-10-24(11-15-27)34-31(38)35-25-12-16-29(17-13-25)39-28-4-2-1-3-5-28/h1-17,26H,18-21H2,(H,33,37)(H2,34,35,38).
What are the key properties of 4-(fluoromethyl)-N-[1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]benzamide?
4-(fluoromethyl)-N-[1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]benzamide has a molecular weight of 524.60 g/mol, XLogP of 6.60, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(fluoromethyl)-N-[1-[4-[(4-phenoxyphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 69431121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).