1-[4-[2-[[4-[4-methoxy-2-(trifluoromethyl)phenyl]-2-propoxyphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid

C35H36F3N3O5 — CID 44816987

IUPAC1-[4-[2-[[4-[4-methoxy-2-(trifluoromethyl)phenyl]-2-propoxyphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCCCOc1cc(-c2ccc(OC)cc2C(F)(F)F)ccc1COc1ccc(C)cc1-c1ccnc(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C35H36F3N3O5/c1-4-17-45-32-19-24(27-9-8-26(44-3)20-29(27)35(36,37)38)6-7-25(32)21-46-31-10-5-22(2)18-28(31)30-11-14-39-34(40-30)41-15-12-23(13-16-41)33(42)43/h5-11,14,18-20,23H,4,12-13,15-17,21H2,1-3H3,(H,42,43)
InChIKeyWGWYFJKTBNYQIP-UHFFFAOYSA-N
MW635.68 g/mol
LogP7.82
Rot. Bonds11

About 1-[4-[2-[[4-[4-methoxy-2-(trifluoromethyl)phenyl]-2-propoxyphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid

1-[4-[2-[[4-[4-methoxy-2-(trifluoromethyl)phenyl]-2-propoxyphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid (PubChem CID 44816987) has the molecular formula C35H36F3N3O5 and a molecular weight of 635.68 g/mol. Its IUPAC name is 1-[4-[2-[[4-[4-methoxy-2-(trifluoromethyl)phenyl]-2-propoxyphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[2-[[4-[4-methoxy-2-(trifluoromethyl)phenyl]-2-propoxyphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
PubChem CID44816987
Molecular FormulaC35H36F3N3O5
Molecular Weight635.68 g/mol
Exact Mass635.26
IUPAC Name1-[4-[2-[[4-[4-methoxy-2-(trifluoromethyl)phenyl]-2-propoxyphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCCCOc1cc(-c2ccc(OC)cc2C(F)(F)F)ccc1COc1ccc(C)cc1-c1ccnc(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C35H36F3N3O5/c1-4-17-45-32-19-24(27-9-8-26(44-3)20-29(27)35(36,37)38)6-7-25(32)21-46-31-10-5-22(2)18-28(31)30-11-14-39-34(40-30)41-15-12-23(13-16-41)33(42)43/h5-11,14,18-20,23H,4,12-13,15-17,21H2,1-3H3,(H,42,43)
InChIKeyWGWYFJKTBNYQIP-UHFFFAOYSA-N
XLogP7.82
TPSA94.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.68
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[[3,5-Bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid
CID 134134664
1-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperidine-4-carboxylic acid
CID 134136880
(1R,6S)-3-[4-[2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
CID 118681015
(1R,6S)-3-[4-[2-[[2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
CID 118681017
(1R,5R)-3-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 118681020
(1R,5R)-3-[4-[2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 118681022
(1R,5R)-3-[4-[3-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 118681023
(1R,6S)-3-[4-[5-methyl-2-[[5-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
CID 118681025
(3R,4R)-3-ethoxy-1-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 118681075
(3R,4R)-3-ethoxy-1-[4-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 118681077
(3S,4S)-3-ethoxy-1-[4-[3-methyl-2-[[8-methyl-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 118681084
(3S,4S)-3-ethoxy-1-[4-[2-[[8-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]-3-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 118681086

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[4-[4-methoxy-2-(trifluoromethyl)phenyl]-2-propoxyphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[2-[[4-[4-methoxy-2-(trifluoromethyl)phenyl]-2-propoxyphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid (CID 44816987) is 1-[4-[2-[[4-[4-methoxy-2-(trifluoromethyl)phenyl]-2-propoxyphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[2-[[4-[4-methoxy-2-(trifluoromethyl)phenyl]-2-propoxyphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[2-[[4-[4-methoxy-2-(trifluoromethyl)phenyl]-2-propoxyphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid is CCCOc1cc(-c2ccc(OC)cc2C(F)(F)F)ccc1COc1ccc(C)cc1-c1ccnc(N2CCC(C(=O)O)CC2)n1.
What is the InChIKey of 1-[4-[2-[[4-[4-methoxy-2-(trifluoromethyl)phenyl]-2-propoxyphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is WGWYFJKTBNYQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N3O5/c1-4-17-45-32-19-24(27-9-8-26(44-3)20-29(27)35(36,37)38)6-7-25(32)21-46-31-10-5-22(2)18-28(31)30-11-14-39-34(40-30)41-15-12-23(13-16-41)33(42)43/h5-11,14,18-20,23H,4,12-13,15-17,21H2,1-3H3,(H,42,43).
What are the key properties of 1-[4-[2-[[4-[4-methoxy-2-(trifluoromethyl)phenyl]-2-propoxyphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
1-[4-[2-[[4-[4-methoxy-2-(trifluoromethyl)phenyl]-2-propoxyphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 635.68 g/mol, XLogP of 7.82, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[4-[4-methoxy-2-(trifluoromethyl)phenyl]-2-propoxyphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 44816987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).