1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide

C26H31F6N5O2 — CID 146217587

IUPAC1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESO=C(NCCc1ccc(C(F)(F)F)cc1)C1CCCN1c1cc(N2CCC(CCO)CC2)nc(C(F)(F)F)n1
InChIInChI=1S/C26H31F6N5O2/c27-25(28,29)19-5-3-17(4-6-19)7-11-33-23(39)20-2-1-12-37(20)22-16-21(34-24(35-22)26(30,31)32)36-13-8-18(9-14-36)10-15-38/h3-6,16,18,20,38H,1-2,7-15H2,(H,33,39)
InChIKeySFDWUZRIRVLVJD-UHFFFAOYSA-N
MW559.56 g/mol
LogP4.44
Rot. Bonds8

About 1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide

1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 146217587) has the molecular formula C26H31F6N5O2 and a molecular weight of 559.56 g/mol. Its IUPAC name is 1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID146217587
Molecular FormulaC26H31F6N5O2
Molecular Weight559.56 g/mol
Exact Mass559.24
IUPAC Name1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESO=C(NCCc1ccc(C(F)(F)F)cc1)C1CCCN1c1cc(N2CCC(CCO)CC2)nc(C(F)(F)F)n1
InChIInChI=1S/C26H31F6N5O2/c27-25(28,29)19-5-3-17(4-6-19)7-11-33-23(39)20-2-1-12-37(20)22-16-21(34-24(35-22)26(30,31)32)36-13-8-18(9-14-36)10-15-38/h3-6,16,18,20,38H,1-2,7-15H2,(H,33,39)
InChIKeySFDWUZRIRVLVJD-UHFFFAOYSA-N
XLogP4.44
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.56
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-2-carboxamide
CID 90654563
(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
US20230271937, Example A7-87
CID 156496915
(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
(2R)-2-[[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-3-(oxan-4-yl)propanamide
CID 132113049
2-[[5-Fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-3-(oxan-4-yl)propanamide
CID 132113050
(2R)-2-[[5-fluoro-2-(trifluoromethyl)-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanamide
CID 132113170
2-[[5-Fluoro-2-(trifluoromethyl)-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]-4,4-dimethylpentanamide
CID 132113173
2-[[6-[2-[4-(1,1-Difluoroethyl)phenyl]pyrrolidin-1-yl]-5-fluoro-2-(trifluoromethyl)pyrimidin-4-yl]amino]-4,4-dimethylpentanamide
CID 132129256
2-[[6-[2-[4-(1,1-Difluoroethyl)phenyl]pyrrolidin-1-yl]-2,5-dimethylpyrimidin-4-yl]amino]-4,4-dimethylpentanamide
CID 132129263

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 146217587) is 1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide is O=C(NCCc1ccc(C(F)(F)F)cc1)C1CCCN1c1cc(N2CCC(CCO)CC2)nc(C(F)(F)F)n1.
What is the InChIKey of 1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is SFDWUZRIRVLVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F6N5O2/c27-25(28,29)19-5-3-17(4-6-19)7-11-33-23(39)20-2-1-12-37(20)22-16-21(34-24(35-22)26(30,31)32)36-13-8-18(9-14-36)10-15-38/h3-6,16,18,20,38H,1-2,7-15H2,(H,33,39).
What are the key properties of 1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide?
1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 559.56 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146217587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).