1-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one

C28H34F6N4O — CID 152818873

IUPAC1-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one
SMILESCCCC1CCN(c2cc(N3CCC[C@H]3C(=O)CCCc3ccc(C(F)(F)F)cc3)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C28H34F6N4O/c1-2-5-19-13-16-37(17-14-19)24-18-25(36-26(35-24)28(32,33)34)38-15-4-7-22(38)23(39)8-3-6-20-9-11-21(12-10-20)27(29,30)31/h9-12,18-19,22H,2-8,13-17H2,1H3/t22-/m0/s1
InChIKeySTCZCDQVRYLAQK-QFIPXVFZSA-N
MW556.60 g/mol
LogP7.09
Rot. Bonds9

About 1-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one

1-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one (PubChem CID 152818873) has the molecular formula C28H34F6N4O and a molecular weight of 556.60 g/mol. Its IUPAC name is 1-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one.

Molecular Properties

Compound Name1-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one
PubChem CID152818873
Molecular FormulaC28H34F6N4O
Molecular Weight556.60 g/mol
Exact Mass556.26
IUPAC Name1-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one
SMILESCCCC1CCN(c2cc(N3CCC[C@H]3C(=O)CCCc3ccc(C(F)(F)F)cc3)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C28H34F6N4O/c1-2-5-19-13-16-37(17-14-19)24-18-25(36-26(35-24)28(32,33)34)38-15-4-7-22(38)23(39)8-3-6-20-9-11-21(12-10-20)27(29,30)31/h9-12,18-19,22H,2-8,13-17H2,1H3/t22-/m0/s1
InChIKeySTCZCDQVRYLAQK-QFIPXVFZSA-N
XLogP7.09
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.60
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 90654564
(2R)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 90654565
1-[4-Amino-7-(3-aminopropyl)-5-(4-methylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone
CID 89152168
(2R)-2-[[2,5-dimethyl-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanamide
CID 132112997
2-[[2,5-Dimethyl-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanamide
CID 132112998
3-[[5-Fluoro-6-[4-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-one
CID 132129257
3-[[5-Fluoro-6-[4-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-5-methylhexan-2-one
CID 132129262
2-[[6-[2-[4-(1,1-Difluoroethyl)phenyl]pyrrolidin-1-yl]-2,5-dimethylpyrimidin-4-yl]amino]-4,4-dimethylpentanamide
CID 132129263
3-[[5-Fluoro-6-[3-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-5,5-dimethylhexan-2-one
CID 132129266
3-[[5-Fluoro-6-[4-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-4-(4-fluorophenyl)butan-2-one
CID 132129269
1-[6-[[4-(2-Aminoprop-2-enyl)phenyl]methylamino]-5-fluoropyrimidin-4-yl]-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-one
CID 132129369
(4R)-4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-one
CID 143255954

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one?
The IUPAC name of 1-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one (CID 152818873) is 1-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one.
What is the SMILES notation for 1-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one?
The canonical SMILES for 1-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one is CCCC1CCN(c2cc(N3CCC[C@H]3C(=O)CCCc3ccc(C(F)(F)F)cc3)nc(C(F)(F)F)n2)CC1.
What is the InChIKey of 1-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one?
The InChIKey is STCZCDQVRYLAQK-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H34F6N4O/c1-2-5-19-13-16-37(17-14-19)24-18-25(36-26(35-24)28(32,33)34)38-15-4-7-22(38)23(39)8-3-6-20-9-11-21(12-10-20)27(29,30)31/h9-12,18-19,22H,2-8,13-17H2,1H3/t22-/m0/s1.
What are the key properties of 1-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one?
1-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one has a molecular weight of 556.60 g/mol, XLogP of 7.09, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[6-(4-propylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one is sourced from PubChem (CID 152818873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).