(3R)-1-[2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperidine-3-carboxylic acid

C18H19F3N4O2 — CID 99975965

IUPAC(3R)-1-[2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperidine-3-carboxylic acid
SMILESCc1nc(Nc2ccc(C(F)(F)F)cc2)cc(N2CCC[C@@H](C(=O)O)C2)n1
InChIInChI=1S/C18H19F3N4O2/c1-11-22-15(24-14-6-4-13(5-7-14)18(19,20)21)9-16(23-11)25-8-2-3-12(10-25)17(26)27/h4-7,9,12H,2-3,8,10H2,1H3,(H,26,27)(H,22,23,24)/t12-/m1/s1
InChIKeyLBWDGKZTMZOSEN-GFCCVEGCSA-N
MW380.37 g/mol
LogP3.85
Rot. Bonds4

About (3R)-1-[2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperidine-3-carboxylic acid

(3R)-1-[2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperidine-3-carboxylic acid (PubChem CID 99975965) has the molecular formula C18H19F3N4O2 and a molecular weight of 380.37 g/mol. Its IUPAC name is (3R)-1-[2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperidine-3-carboxylic acid
PubChem CID99975965
Molecular FormulaC18H19F3N4O2
Molecular Weight380.37 g/mol
Exact Mass380.15
IUPAC Name(3R)-1-[2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperidine-3-carboxylic acid
SMILESCc1nc(Nc2ccc(C(F)(F)F)cc2)cc(N2CCC[C@@H](C(=O)O)C2)n1
InChIInChI=1S/C18H19F3N4O2/c1-11-22-15(24-14-6-4-13(5-7-14)18(19,20)21)9-16(23-11)25-8-2-3-12(10-25)17(26)27/h4-7,9,12H,2-3,8,10H2,1H3,(H,26,27)(H,22,23,24)/t12-/m1/s1
InChIKeyLBWDGKZTMZOSEN-GFCCVEGCSA-N
XLogP3.85
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid
CID 99975862
(3S)-1-[6-(3-methoxyanilino)-2-methylpyrimidin-4-yl]piperidine-3-carboxylic acid
CID 99975943
N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]cyclopentanecarboxamide
CID 50748406
1-(6-chloro-2-methylpyrimidin-4-yl)piperidine-3-carboxylic acid
CID 121204774
(3S)-1-[6-(4-methoxyanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid
CID 99975929
N-[4-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 50748481
2-methyl-6-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 112868540
1-[6-(4-methoxyanilino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 99975814
1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-3-carboxylic acid
CID 102549339
N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 50748367
3-[[2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid
CID 113193482
N-cyclohexyl-2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidine-4-carboxamide
CID 109364049

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperidine-3-carboxylic acid (CID 99975965) is (3R)-1-[2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperidine-3-carboxylic acid is Cc1nc(Nc2ccc(C(F)(F)F)cc2)cc(N2CCC[C@@H](C(=O)O)C2)n1.
What is the InChIKey of (3R)-1-[2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperidine-3-carboxylic acid?
The InChIKey is LBWDGKZTMZOSEN-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H19F3N4O2/c1-11-22-15(24-14-6-4-13(5-7-14)18(19,20)21)9-16(23-11)25-8-2-3-12(10-25)17(26)27/h4-7,9,12H,2-3,8,10H2,1H3,(H,26,27)(H,22,23,24)/t12-/m1/s1.
What are the key properties of (3R)-1-[2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperidine-3-carboxylic acid?
(3R)-1-[2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperidine-3-carboxylic acid has a molecular weight of 380.37 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 99975965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).