1-[[2-ethyl-3-[2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]phenyl]methyl]piperidine-4-carboxylic acid

C29H32F3N3O3 — CID 53385980

IUPAC1-[[2-ethyl-3-[2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]phenyl]methyl]piperidine-4-carboxylic acid
SMILESCCc1c(CN2CCC(C(=O)O)CC2)cccc1-c1cnc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)nc1
InChIInChI=1S/C29H32F3N3O3/c1-4-23-21(17-35-12-10-19(11-13-35)28(36)37)6-5-7-24(23)22-15-33-27(34-16-22)20-8-9-26(38-18(2)3)25(14-20)29(30,31)32/h5-9,14-16,18-19H,4,10-13,17H2,1-3H3,(H,36,37)
InChIKeyPSAFRNXNJLTSBU-UHFFFAOYSA-N
MW527.59 g/mol
LogP6.48
Rot. Bonds8

About 1-[[2-ethyl-3-[2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]phenyl]methyl]piperidine-4-carboxylic acid

1-[[2-ethyl-3-[2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 53385980) has the molecular formula C29H32F3N3O3 and a molecular weight of 527.59 g/mol. Its IUPAC name is 1-[[2-ethyl-3-[2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[2-ethyl-3-[2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]phenyl]methyl]piperidine-4-carboxylic acid
PubChem CID53385980
Molecular FormulaC29H32F3N3O3
Molecular Weight527.59 g/mol
Exact Mass527.24
IUPAC Name1-[[2-ethyl-3-[2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]phenyl]methyl]piperidine-4-carboxylic acid
SMILESCCc1c(CN2CCC(C(=O)O)CC2)cccc1-c1cnc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)nc1
InChIInChI=1S/C29H32F3N3O3/c1-4-23-21(17-35-12-10-19(11-13-35)28(36)37)6-5-7-24(23)22-15-33-27(34-16-22)20-8-9-26(38-18(2)3)25(14-20)29(30,31)32/h5-9,14-16,18-19H,4,10-13,17H2,1-3H3,(H,36,37)
InChIKeyPSAFRNXNJLTSBU-UHFFFAOYSA-N
XLogP6.48
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.59
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-ethyl-3-[2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]phenyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[2-ethyl-3-[2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]phenyl]methyl]piperidine-4-carboxylic acid (CID 53385980) is 1-[[2-ethyl-3-[2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]phenyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[2-ethyl-3-[2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]phenyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[2-ethyl-3-[2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]phenyl]methyl]piperidine-4-carboxylic acid is CCc1c(CN2CCC(C(=O)O)CC2)cccc1-c1cnc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)nc1.
What is the InChIKey of 1-[[2-ethyl-3-[2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]phenyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is PSAFRNXNJLTSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O3/c1-4-23-21(17-35-12-10-19(11-13-35)28(36)37)6-5-7-24(23)22-15-33-27(34-16-22)20-8-9-26(38-18(2)3)25(14-20)29(30,31)32/h5-9,14-16,18-19H,4,10-13,17H2,1-3H3,(H,36,37).
What are the key properties of 1-[[2-ethyl-3-[2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]phenyl]methyl]piperidine-4-carboxylic acid?
1-[[2-ethyl-3-[2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]phenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 527.59 g/mol, XLogP of 6.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-ethyl-3-[2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 53385980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).