(3R)-1-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide

C21H23F6N5O — CID 146233607

IUPAC(3R)-1-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide
SMILESCNc1cc(N2CCC[C@@H](C(=O)NCCc3ccc(C(F)(F)F)cc3)C2)nc(C(F)(F)F)n1
InChIInChI=1S/C21H23F6N5O/c1-28-16-11-17(31-19(30-16)21(25,26)27)32-10-2-3-14(12-32)18(33)29-9-8-13-4-6-15(7-5-13)20(22,23)24/h4-7,11,14H,2-3,8-10,12H2,1H3,(H,29,33)(H,28,30,31)/t14-/m1/s1
InChIKeyRKXARCMQKWREGR-CQSZACIVSA-N
MW475.44 g/mol
LogP4.13
Rot. Bonds6

About (3R)-1-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide

(3R)-1-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide (PubChem CID 146233607) has the molecular formula C21H23F6N5O and a molecular weight of 475.44 g/mol. Its IUPAC name is (3R)-1-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide
PubChem CID146233607
Molecular FormulaC21H23F6N5O
Molecular Weight475.44 g/mol
Exact Mass475.18
IUPAC Name(3R)-1-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide
SMILESCNc1cc(N2CCC[C@@H](C(=O)NCCc3ccc(C(F)(F)F)cc3)C2)nc(C(F)(F)F)n1
InChIInChI=1S/C21H23F6N5O/c1-28-16-11-17(31-19(30-16)21(25,26)27)32-10-2-3-14(12-32)18(33)29-9-8-13-4-6-15(7-5-13)20(22,23)24/h4-7,11,14H,2-3,8-10,12H2,1H3,(H,29,33)(H,28,30,31)/t14-/m1/s1
InChIKeyRKXARCMQKWREGR-CQSZACIVSA-N
XLogP4.13
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.44
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(pyrimidin-2-yl)phenyl]ethyl]amino}pentanamide
CID 10216231
(3R)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90654587
1-(4,6-Dimethyl-pyrimidin-2-yl)-piperidine-4-carboxylic acid (3-trifluoromethyl-phenyl)-amide
CID 655169
(3R)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(oxetan-3-yl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90654589
1-(4,6-dimethylpyrimidin-2-yl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 3224241
2-(3,5-difluorophenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]propanamide
CID 25123711
1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 44182947
1-[2-methyl-6-(methylamino)-4-pyrimidinyl]-N-{[2-(trifluoromethyl)phenyl]methyl}-4-piperidinecarboxamide
CID 44188851
1-[6-methyl-2-(methylamino)-4-pyrimidinyl]-N-{[2-(trifluoromethyl)phenyl]methyl}-4-piperidinecarboxamide
CID 44188852
N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-4-phenylcyclohexanecarboxamide
CID 73670899
1-Benzyl-N-(4-(4-(2-(tert-butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)piperidine-4-carboxamide
CID 73671062
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide
CID 90654566

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide (CID 146233607) is (3R)-1-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide is CNc1cc(N2CCC[C@@H](C(=O)NCCc3ccc(C(F)(F)F)cc3)C2)nc(C(F)(F)F)n1.
What is the InChIKey of (3R)-1-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide?
The InChIKey is RKXARCMQKWREGR-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23F6N5O/c1-28-16-11-17(31-19(30-16)21(25,26)27)32-10-2-3-14(12-32)18(33)29-9-8-13-4-6-15(7-5-13)20(22,23)24/h4-7,11,14H,2-3,8-10,12H2,1H3,(H,29,33)(H,28,30,31)/t14-/m1/s1.
What are the key properties of (3R)-1-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide?
(3R)-1-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide has a molecular weight of 475.44 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 146233607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).