(2S)-2-phenyl-1-pyrrolidin-1-yl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone

C22H25F3N4O — CID 31370609

IUPAC(2S)-2-phenyl-1-pyrrolidin-1-yl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
SMILESO=C([C@H](c1ccccc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1)N1CCCC1
InChIInChI=1S/C22H25F3N4O/c23-22(24,25)18-8-9-19(26-16-18)27-12-14-28(15-13-27)20(17-6-2-1-3-7-17)21(30)29-10-4-5-11-29/h1-3,6-9,16,20H,4-5,10-15H2/t20-/m0/s1
InChIKeyPBEIUIIWUMXWHD-FQEVSTJZSA-N
MW418.46 g/mol
LogP3.59
Rot. Bonds4

About (2S)-2-phenyl-1-pyrrolidin-1-yl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone

(2S)-2-phenyl-1-pyrrolidin-1-yl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 31370609) has the molecular formula C22H25F3N4O and a molecular weight of 418.46 g/mol. Its IUPAC name is (2S)-2-phenyl-1-pyrrolidin-1-yl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name(2S)-2-phenyl-1-pyrrolidin-1-yl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
PubChem CID31370609
Molecular FormulaC22H25F3N4O
Molecular Weight418.46 g/mol
Exact Mass418.20
IUPAC Name(2S)-2-phenyl-1-pyrrolidin-1-yl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
SMILESO=C([C@H](c1ccccc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1)N1CCCC1
InChIInChI=1S/C22H25F3N4O/c23-22(24,25)18-8-9-19(26-16-18)27-12-14-28(15-13-27)20(17-6-2-1-3-7-17)21(30)29-10-4-5-11-29/h1-3,6-9,16,20H,4-5,10-15H2/t20-/m0/s1
InChIKeyPBEIUIIWUMXWHD-FQEVSTJZSA-N
XLogP3.59
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-oxo-1-phenyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]piperidin-2-one
CID 56515315
2-phenyl-1-piperidin-1-yl-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 78738418
(2R)-N-(3-methoxyphenyl)-2-phenyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 31377197
2-phenyl-1-piperidin-1-yl-2-pyrrolidin-1-ylethanone
CID 47010733
(2S)-N-(2-methoxy-5-methylphenyl)-2-phenyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 31910794
2-(1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetic acid
CID 42653669
1-(azepan-1-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 78788182
(2-hydroxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 33148672
(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one
CID 9288306
2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 17477999
N-methyl-N-[(1S)-1-phenylethyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 9347912
[2-(2-chlorophenyl)cyclopropyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 55478642

Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenyl-1-pyrrolidin-1-yl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of (2S)-2-phenyl-1-pyrrolidin-1-yl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone (CID 31370609) is (2S)-2-phenyl-1-pyrrolidin-1-yl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for (2S)-2-phenyl-1-pyrrolidin-1-yl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for (2S)-2-phenyl-1-pyrrolidin-1-yl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone is O=C([C@H](c1ccccc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1)N1CCCC1.
What is the InChIKey of (2S)-2-phenyl-1-pyrrolidin-1-yl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is PBEIUIIWUMXWHD-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25F3N4O/c23-22(24,25)18-8-9-19(26-16-18)27-12-14-28(15-13-27)20(17-6-2-1-3-7-17)21(30)29-10-4-5-11-29/h1-3,6-9,16,20H,4-5,10-15H2/t20-/m0/s1.
What are the key properties of (2S)-2-phenyl-1-pyrrolidin-1-yl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
(2S)-2-phenyl-1-pyrrolidin-1-yl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 418.46 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenyl-1-pyrrolidin-1-yl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 31370609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).