1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-3-carboxylic acid

C26H26F3N3O2S — CID 10117873

IUPAC1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-3-carboxylic acid
SMILESCC(C)c1ccccc1Sc1ccc(-c2cc(N3CCCC(C(=O)O)C3)ncn2)cc1C(F)(F)F
InChIInChI=1S/C26H26F3N3O2S/c1-16(2)19-7-3-4-8-22(19)35-23-10-9-17(12-20(23)26(27,28)29)21-13-24(31-15-30-21)32-11-5-6-18(14-32)25(33)34/h3-4,7-10,12-13,15-16,18H,5-6,11,14H2,1-2H3,(H,33,34)
InChIKeyMPHIYSGHFVGRGH-UHFFFAOYSA-N
MW501.57 g/mol
LogP6.74
Rot. Bonds6

About 1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-3-carboxylic acid

1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-3-carboxylic acid (PubChem CID 10117873) has the molecular formula C26H26F3N3O2S and a molecular weight of 501.57 g/mol. Its IUPAC name is 1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-3-carboxylic acid
PubChem CID10117873
Molecular FormulaC26H26F3N3O2S
Molecular Weight501.57 g/mol
Exact Mass501.17
IUPAC Name1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-3-carboxylic acid
SMILESCC(C)c1ccccc1Sc1ccc(-c2cc(N3CCCC(C(=O)O)C3)ncn2)cc1C(F)(F)F
InChIInChI=1S/C26H26F3N3O2S/c1-16(2)19-7-3-4-8-22(19)35-23-10-9-17(12-20(23)26(27,28)29)21-13-24(31-15-30-21)32-11-5-6-18(14-32)25(33)34/h3-4,7-10,12-13,15-16,18H,5-6,11,14H2,1-2H3,(H,33,34)
InChIKeyMPHIYSGHFVGRGH-UHFFFAOYSA-N
XLogP6.74
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.57
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

(1-{6-[4-(2-Isopropyl-phenylsulfanyl)-3-trifluoromethyl-phenyl]-pyrimidin-4-yl}-piperidin-3-yl)-methanol
CID 10184743
2-(1-{6-[4-(2-Isopropyl-phenylsulfanyl)-3-trifluoromethyl-phenyl]-pyrimidin-4-yl}-piperidin-4-yl)-ethanol
CID 10278714
(S)-1-{4-[4-(2-Isopropyl-phenylsulfanyl)-3-trifluoromethyl-phenyl]-pyridin-2-yl}-pyrrolidine-2-carboxylic acid
CID 11752107
4-{6-[4-(2-Isopropyl-phenylsulfanyl)-3-trifluoromethyl-phenyl]-pyrimidin-4-yl}-2,6-dimethyl-morpholine
CID 21906763
1-[4-[4-(2-Propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyridin-2-yl]piperidine-4-carboxylic acid
CID 21906773
1-{6-[4-(2-Isopropyl-phenylsulfanyl)-3-trifluoromethyl-phenyl]-pyrimidin-4-yl}-piperidin-4-ol
CID 21906779
Ethyl-{6-[4-(2-isopropyl-phenylsulfanyl)-3-trifluoromethyl-phenyl]-pyrimidin-4-yl}-methyl-amine
CID 21906781
1-{6-[4-(2-Isopropyl-phenylsulfanyl)-3-trifluoromethyl-phenyl]-pyrimidin-4-yl}-piperidine-4-carboxylic acid
CID 21906804
Isopropyl-{6-[4-(2-isopropyl-phenylsulfanyl)-3-trifluoromethyl-phenyl]-pyrimidin-4-yl}-methyl-amine
CID 21906806
4-(6-(4-(2-Isopropyl-phenylsulfanyl)-3-trifluoromethyl-phenyl)-pyrimidin-4-yl)-morpholine
CID 21906815
1-[4-[4-(2-Propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyridin-2-yl]piperidine-3-carboxylic acid
CID 22674504
4-{6-[4-(2-Isopropyl-phenylsulfanyl)-3-trifluoromethyl-phenyl]-pyrimidin-4-yl}-piperazine-1-carboxylic acid ethyl ester
CID 44392000

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-3-carboxylic acid (CID 10117873) is 1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-3-carboxylic acid is CC(C)c1ccccc1Sc1ccc(-c2cc(N3CCCC(C(=O)O)C3)ncn2)cc1C(F)(F)F.
What is the InChIKey of 1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-3-carboxylic acid?
The InChIKey is MPHIYSGHFVGRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O2S/c1-16(2)19-7-3-4-8-22(19)35-23-10-9-17(12-20(23)26(27,28)29)21-13-24(31-15-30-21)32-11-5-6-18(14-32)25(33)34/h3-4,7-10,12-13,15-16,18H,5-6,11,14H2,1-2H3,(H,33,34).
What are the key properties of 1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-3-carboxylic acid?
1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-3-carboxylic acid has a molecular weight of 501.57 g/mol, XLogP of 6.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(2-propan-2-ylphenyl)sulfanyl-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 10117873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).