1-[4-[3,5-difluoro-2-[[5-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid

C31H33F5N4O3 — CID 142798565

IUPAC1-[4-[3,5-difluoro-2-[[5-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCC1CC(c2cncc(COc3c(F)cc(F)cc3-c3ccnc(N4CCC(C(=O)O)CC4)c3)c2)CCN1CC(F)(F)F
InChIInChI=1S/C31H33F5N4O3/c1-19-10-22(5-9-40(19)18-31(34,35)36)24-11-20(15-37-16-24)17-43-29-26(13-25(32)14-27(29)33)23-2-6-38-28(12-23)39-7-3-21(4-8-39)30(41)42/h2,6,11-16,19,21-22H,3-5,7-10,17-18H2,1H3,(H,41,42)
InChIKeyUEBRLBJYPLUNMN-UHFFFAOYSA-N
MW604.62 g/mol
LogP6.43
Rot. Bonds8

About 1-[4-[3,5-difluoro-2-[[5-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid

1-[4-[3,5-difluoro-2-[[5-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 142798565) has the molecular formula C31H33F5N4O3 and a molecular weight of 604.62 g/mol. Its IUPAC name is 1-[4-[3,5-difluoro-2-[[5-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[3,5-difluoro-2-[[5-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID142798565
Molecular FormulaC31H33F5N4O3
Molecular Weight604.62 g/mol
Exact Mass604.25
IUPAC Name1-[4-[3,5-difluoro-2-[[5-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCC1CC(c2cncc(COc3c(F)cc(F)cc3-c3ccnc(N4CCC(C(=O)O)CC4)c3)c2)CCN1CC(F)(F)F
InChIInChI=1S/C31H33F5N4O3/c1-19-10-22(5-9-40(19)18-31(34,35)36)24-11-20(15-37-16-24)17-43-29-26(13-25(32)14-27(29)33)23-2-6-38-28(12-23)39-7-3-21(4-8-39)30(41)42/h2,6,11-16,19,21-22H,3-5,7-10,17-18H2,1H3,(H,41,42)
InChIKeyUEBRLBJYPLUNMN-UHFFFAOYSA-N
XLogP6.43
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.62
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[3,5-difluoro-2-[[5-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

trans-4-{[(4-Methyl-6-{[4-(trifluoromethyl)pyridin-2-yl]amino}-2,3'-bipyridin-6'-yl)oxy]methyl}cyclohexanecarboxylic acid
CID 70982923
US10059667, Example 38
CID 118301924
US10059667, Example 39
CID 118301932
(1R,6S)-3-[6-[2-[[5-methyl-2-(1-pyridin-2-ylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
CID 118681136
US20240043448, Example 77
CID 156295470
US20240043448, Example 55
CID 160729581
2-[4-[[2,6-Difluoro-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenoxy]methyl]piperidin-1-yl]-5-ethylpyrimidine
CID 44609803
1-[4-[2-[[2-Methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 44816474
1-[4-[2-[[2-Methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 44816475
1-[4-[5-Fluoro-2-[[4-(4-fluorophenyl)-2-methylphenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 44816642
1-[4-[5-Fluoro-2-[[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 44816814
1-[4-[5-Methyl-2-[[2-methyl-4-[5-(trifluoromethyl)pyridin-2-yl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 44816985

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,5-difluoro-2-[[5-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[3,5-difluoro-2-[[5-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 142798565) is 1-[4-[3,5-difluoro-2-[[5-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[3,5-difluoro-2-[[5-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[3,5-difluoro-2-[[5-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid is CC1CC(c2cncc(COc3c(F)cc(F)cc3-c3ccnc(N4CCC(C(=O)O)CC4)c3)c2)CCN1CC(F)(F)F.
What is the InChIKey of 1-[4-[3,5-difluoro-2-[[5-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is UEBRLBJYPLUNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F5N4O3/c1-19-10-22(5-9-40(19)18-31(34,35)36)24-11-20(15-37-16-24)17-43-29-26(13-25(32)14-27(29)33)23-2-6-38-28(12-23)39-7-3-21(4-8-39)30(41)42/h2,6,11-16,19,21-22H,3-5,7-10,17-18H2,1H3,(H,41,42).
What are the key properties of 1-[4-[3,5-difluoro-2-[[5-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid?
1-[4-[3,5-difluoro-2-[[5-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 604.62 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,5-difluoro-2-[[5-[2-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3-pyridinyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 142798565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).