1-[6-[(3R)-3-[2-(4-cyanophenyl)ethylcarbamoyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-4-methylpiperidine-4-carboxylic acid

C27H31F3N6O3 — CID 90654594

IUPAC1-[6-[(3R)-3-[2-(4-cyanophenyl)ethylcarbamoyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(c2cc(N3CCC[C@@H](C(=O)NCCc4ccc(C#N)cc4)C3)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C27H31F3N6O3/c1-26(25(38)39)9-13-35(14-10-26)21-15-22(34-24(33-21)27(28,29)30)36-12-2-3-20(17-36)23(37)32-11-8-18-4-6-19(16-31)7-5-18/h4-7,15,20H,2-3,8-14,17H2,1H3,(H,32,37)(H,38,39)/t20-/m1/s1
InChIKeyMZFDIDUAQNNHHY-HXUWFJFHSA-N
MW544.58 g/mol
LogP3.63
Rot. Bonds7

About 1-[6-[(3R)-3-[2-(4-cyanophenyl)ethylcarbamoyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-4-methylpiperidine-4-carboxylic acid

1-[6-[(3R)-3-[2-(4-cyanophenyl)ethylcarbamoyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 90654594) has the molecular formula C27H31F3N6O3 and a molecular weight of 544.58 g/mol. Its IUPAC name is 1-[6-[(3R)-3-[2-(4-cyanophenyl)ethylcarbamoyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[(3R)-3-[2-(4-cyanophenyl)ethylcarbamoyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-4-methylpiperidine-4-carboxylic acid
PubChem CID90654594
Molecular FormulaC27H31F3N6O3
Molecular Weight544.58 g/mol
Exact Mass544.24
IUPAC Name1-[6-[(3R)-3-[2-(4-cyanophenyl)ethylcarbamoyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-4-methylpiperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(c2cc(N3CCC[C@@H](C(=O)NCCc4ccc(C#N)cc4)C3)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C27H31F3N6O3/c1-26(25(38)39)9-13-35(14-10-26)21-15-22(34-24(33-21)27(28,29)30)36-12-2-3-20(17-36)23(37)32-11-8-18-4-6-19(16-31)7-5-18/h4-7,15,20H,2-3,8-14,17H2,1H3,(H,32,37)(H,38,39)/t20-/m1/s1
InChIKeyMZFDIDUAQNNHHY-HXUWFJFHSA-N
XLogP3.63
TPSA122.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.58
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(3R)-3-[2-(4-cyanophenyl)ethylcarbamoyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[6-[(3R)-3-[2-(4-cyanophenyl)ethylcarbamoyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-4-methylpiperidine-4-carboxylic acid (CID 90654594) is 1-[6-[(3R)-3-[2-(4-cyanophenyl)ethylcarbamoyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-[(3R)-3-[2-(4-cyanophenyl)ethylcarbamoyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-[(3R)-3-[2-(4-cyanophenyl)ethylcarbamoyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-4-methylpiperidine-4-carboxylic acid is CC1(C(=O)O)CCN(c2cc(N3CCC[C@@H](C(=O)NCCc4ccc(C#N)cc4)C3)nc(C(F)(F)F)n2)CC1.
What is the InChIKey of 1-[6-[(3R)-3-[2-(4-cyanophenyl)ethylcarbamoyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-4-methylpiperidine-4-carboxylic acid?
The InChIKey is MZFDIDUAQNNHHY-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H31F3N6O3/c1-26(25(38)39)9-13-35(14-10-26)21-15-22(34-24(33-21)27(28,29)30)36-12-2-3-20(17-36)23(37)32-11-8-18-4-6-19(16-31)7-5-18/h4-7,15,20H,2-3,8-14,17H2,1H3,(H,32,37)(H,38,39)/t20-/m1/s1.
What are the key properties of 1-[6-[(3R)-3-[2-(4-cyanophenyl)ethylcarbamoyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-4-methylpiperidine-4-carboxylic acid?
1-[6-[(3R)-3-[2-(4-cyanophenyl)ethylcarbamoyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 544.58 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(3R)-3-[2-(4-cyanophenyl)ethylcarbamoyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 90654594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).