[2-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone

C24H24F7N3O — CID 20599010

IUPAC[2-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone
SMILESCc1cc(F)ccc1[C@H]1CNCCN1C(=O)N1CCCC1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H24F7N3O/c1-14-9-18(25)4-5-19(14)21-13-32-6-8-34(21)22(35)33-7-2-3-20(33)15-10-16(23(26,27)28)12-17(11-15)24(29,30)31/h4-5,9-12,20-21,32H,2-3,6-8,13H2,1H3/t20?,21-/m1/s1
InChIKeyMXMABCVCSRDSMR-BPGUCPLFSA-N
MW503.46 g/mol
LogP6.08
Rot. Bonds2

About [2-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone

[2-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone (PubChem CID 20599010) has the molecular formula C24H24F7N3O and a molecular weight of 503.46 g/mol. Its IUPAC name is [2-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone
PubChem CID20599010
Molecular FormulaC24H24F7N3O
Molecular Weight503.46 g/mol
Exact Mass503.18
IUPAC Name[2-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone
SMILESCc1cc(F)ccc1[C@H]1CNCCN1C(=O)N1CCCC1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H24F7N3O/c1-14-9-18(25)4-5-19(14)21-13-32-6-8-34(21)22(35)33-7-2-3-20(33)15-10-16(23(26,27)28)12-17(11-15)24(29,30)31/h4-5,9-12,20-21,32H,2-3,6-8,13H2,1H3/t20?,21-/m1/s1
InChIKeyMXMABCVCSRDSMR-BPGUCPLFSA-N
XLogP6.08
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.46
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [2-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Amperozide
CID 73333
Casopitant
CID 9917021
Vestipitant
CID 9832383
Irindalone
CID 65845
Vestipitant Mesylate
CID 24969622
4-benzhydryl-N-butylpiperazine-1-carboxamide
CID 2809754
(2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-(piperidin-4-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 11675645
4-benzhydryl-N-cyclohexylpiperazine-1-carboxamide
CID 1358608
(2S)-N-(3-aminopropyl)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 24901492
(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(dimethylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 9872808
(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(dimethylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 10152974
1-methyl-3-(R)-[4,4-Bis-(4-fluoro-phenyl)-2-oxo-imidazolidin-1-yl]-1-phenethyl-pyrrolidinium
CID 16664965

Frequently Asked Questions

What is the IUPAC name of [2-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [2-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone (CID 20599010) is [2-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone is Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N1CCCC1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [2-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is MXMABCVCSRDSMR-BPGUCPLFSA-N. The full InChI is InChI=1S/C24H24F7N3O/c1-14-9-18(25)4-5-19(14)21-13-32-6-8-34(21)22(35)33-7-2-3-20(33)15-10-16(23(26,27)28)12-17(11-15)24(29,30)31/h4-5,9-12,20-21,32H,2-3,6-8,13H2,1H3/t20?,21-/m1/s1.
What are the key properties of [2-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone?
[2-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 503.46 g/mol, XLogP of 6.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 20599010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).