[4-[(3S)-1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]piperazin-1-yl]-(4-methylphenyl)methanone

C24H25F4N3O2 — CID 162582205

IUPAC[4-[(3S)-1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]piperazin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN([C@H]3CCN(C(=O)c4ccc(C(F)(F)F)c(F)c4)C3)CC2)cc1
InChIInChI=1S/C24H25F4N3O2/c1-16-2-4-17(5-3-16)22(32)30-12-10-29(11-13-30)19-8-9-31(15-19)23(33)18-6-7-20(21(25)14-18)24(26,27)28/h2-7,14,19H,8-13,15H2,1H3/t19-/m0/s1
InChIKeyXSRXXDUDJFTWJL-IBGZPJMESA-N
MW463.48 g/mol
LogP3.83
Rot. Bonds3

About [4-[(3S)-1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]piperazin-1-yl]-(4-methylphenyl)methanone

[4-[(3S)-1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]piperazin-1-yl]-(4-methylphenyl)methanone (PubChem CID 162582205) has the molecular formula C24H25F4N3O2 and a molecular weight of 463.48 g/mol. Its IUPAC name is [4-[(3S)-1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]piperazin-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[(3S)-1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]piperazin-1-yl]-(4-methylphenyl)methanone
PubChem CID162582205
Molecular FormulaC24H25F4N3O2
Molecular Weight463.48 g/mol
Exact Mass463.19
IUPAC Name[4-[(3S)-1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]piperazin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCN([C@H]3CCN(C(=O)c4ccc(C(F)(F)F)c(F)c4)C3)CC2)cc1
InChIInChI=1S/C24H25F4N3O2/c1-16-2-4-17(5-3-16)22(32)30-12-10-29(11-13-30)19-8-9-31(15-19)23(33)18-6-7-20(21(25)14-18)24(26,27)28/h2-7,14,19H,8-13,15H2,1H3/t19-/m0/s1
InChIKeyXSRXXDUDJFTWJL-IBGZPJMESA-N
XLogP3.83
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[5-chloro-2-[3-[4-(4-methylbenzoyl)piperazin-1-yl]pyrrolidine-1-carbonyl]phenyl]acetamide
CID 143257076
ethyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91730821
(4-chlorocyclohexa-1,3-dien-1-yl)-[3-[4-(4-methylbenzoyl)piperazin-1-yl]pyrrolidin-1-yl]methanone;methanol
CID 143257045
[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-[2-(trifluoromethyl)phenyl]phenyl]methanone
CID 126425615
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-fluoro-3-sulfanylphenyl)methanone
CID 107032360
(4-benzylpiperidin-1-yl)-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 46086895
[3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone
CID 24719086
3-[1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 44757731
[(3S)-3-hydroxypyrrolidin-1-yl]-[4-methyl-3-(trifluoromethyl)phenyl]methanone
CID 143518855
(3-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 110441496
(4-hydroxy-3-methylphenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 103951868
(3-piperazin-1-ylpyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120995892

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]piperazin-1-yl]-(4-methylphenyl)methanone?
The IUPAC name of [4-[(3S)-1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]piperazin-1-yl]-(4-methylphenyl)methanone (CID 162582205) is [4-[(3S)-1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]piperazin-1-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [4-[(3S)-1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]piperazin-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [4-[(3S)-1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]piperazin-1-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCN([C@H]3CCN(C(=O)c4ccc(C(F)(F)F)c(F)c4)C3)CC2)cc1.
What is the InChIKey of [4-[(3S)-1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]piperazin-1-yl]-(4-methylphenyl)methanone?
The InChIKey is XSRXXDUDJFTWJL-IBGZPJMESA-N. The full InChI is InChI=1S/C24H25F4N3O2/c1-16-2-4-17(5-3-16)22(32)30-12-10-29(11-13-30)19-8-9-31(15-19)23(33)18-6-7-20(21(25)14-18)24(26,27)28/h2-7,14,19H,8-13,15H2,1H3/t19-/m0/s1.
What are the key properties of [4-[(3S)-1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]piperazin-1-yl]-(4-methylphenyl)methanone?
[4-[(3S)-1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]piperazin-1-yl]-(4-methylphenyl)methanone has a molecular weight of 463.48 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]piperazin-1-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 162582205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).