[4-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]phenyl]-pyrrolidin-1-ylmethanone

C25H22F3NO — CID 155883769

IUPAC[4-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(-c2ccc(C(=O)N3CCCC3)cc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H22F3NO/c1-17-4-6-18(7-5-17)22-13-10-20(24(30)29-14-2-3-15-29)16-23(22)19-8-11-21(12-9-19)25(26,27)28/h4-13,16H,2-3,14-15H2,1H3
InChIKeySHVPDXOWAXCNCK-UHFFFAOYSA-N
MW409.45 g/mol
LogP6.58
Rot. Bonds3

About [4-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]phenyl]-pyrrolidin-1-ylmethanone

[4-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 155883769) has the molecular formula C25H22F3NO and a molecular weight of 409.45 g/mol. Its IUPAC name is [4-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID155883769
Molecular FormulaC25H22F3NO
Molecular Weight409.45 g/mol
Exact Mass409.17
IUPAC Name[4-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(-c2ccc(C(=O)N3CCCC3)cc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H22F3NO/c1-17-4-6-18(7-5-17)22-13-10-20(24(30)29-14-2-3-15-29)16-23(22)19-8-11-21(12-9-19)25(26,27)28/h4-13,16H,2-3,14-15H2,1H3
InChIKeySHVPDXOWAXCNCK-UHFFFAOYSA-N
XLogP6.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.45
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N,N-Dibenzylbenzamide
CID 101312
Bunaftine
CID 36131
Pyrrolidine, 1-(o-benzoylbenzoyl)-
CID 208220
4-Benzyl-1-(3-methylbenzoyl)piperidine
CID 1378917
N-(4-Methylbenzoyl)-4-benzylpiperidine
CID 1415427
2-Naphthalenyl-1-piperidinylmethanone
CID 593461
Naphthalen-2-yl(pyrrolidin-1-yl)methanone
CID 795353
Teijin-lead_cmp_5
CID 44353447
N,2-Dimethyl-N-[3,5-bis(trifluoromethyl)benzyl]-1-oxo-4-(4-fluorophenyl)-1,2-dihydroisoquinoline-3-carboxamide
CID 9984665
N,N-Diethyl-4-[piperidin-4-ylidene-(3-trifluoromethyl-phenyl)-methyl]-benzamide
CID 10001960
N,N-dimethyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide
CID 25218397
N,N-dibenzyl-2,6-difluorobenzamide
CID 2321718

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]phenyl]-pyrrolidin-1-ylmethanone (CID 155883769) is [4-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]phenyl]-pyrrolidin-1-ylmethanone is Cc1ccc(-c2ccc(C(=O)N3CCCC3)cc2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is SHVPDXOWAXCNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3NO/c1-17-4-6-18(7-5-17)22-13-10-20(24(30)29-14-2-3-15-29)16-23(22)19-8-11-21(12-9-19)25(26,27)28/h4-13,16H,2-3,14-15H2,1H3.
What are the key properties of [4-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]phenyl]-pyrrolidin-1-ylmethanone?
[4-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 409.45 g/mol, XLogP of 6.58, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 155883769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).