1-[[7-[[4-cyclopropyloxy-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid

C27H28F3NO5 — CID 76786476

IUPAC1-[[7-[[4-cyclopropyloxy-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(CC2=Cc3ccc(OCc4ccc(OC5CC5)c(C(F)(F)F)c4)cc3OC2)C1
InChIInChI=1S/C27H28F3NO5/c28-27(29,30)23-11-17(3-8-24(23)36-21-6-7-21)15-34-22-5-4-19-10-18(16-35-25(19)12-22)13-31-9-1-2-20(14-31)26(32)33/h3-5,8,10-12,20-21H,1-2,6-7,9,13-16H2,(H,32,33)
InChIKeyOIGJOIXESCUJNH-UHFFFAOYSA-N
MW503.52 g/mol
LogP5.40
Rot. Bonds8

About 1-[[7-[[4-cyclopropyloxy-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid

1-[[7-[[4-cyclopropyloxy-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid (PubChem CID 76786476) has the molecular formula C27H28F3NO5 and a molecular weight of 503.52 g/mol. Its IUPAC name is 1-[[7-[[4-cyclopropyloxy-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[7-[[4-cyclopropyloxy-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid
PubChem CID76786476
Molecular FormulaC27H28F3NO5
Molecular Weight503.52 g/mol
Exact Mass503.19
IUPAC Name1-[[7-[[4-cyclopropyloxy-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(CC2=Cc3ccc(OCc4ccc(OC5CC5)c(C(F)(F)F)c4)cc3OC2)C1
InChIInChI=1S/C27H28F3NO5/c28-27(29,30)23-11-17(3-8-24(23)36-21-6-7-21)15-34-22-5-4-19-10-18(16-35-25(19)12-22)13-31-9-1-2-20(14-31)26(32)33/h3-5,8,10-12,20-21H,1-2,6-7,9,13-16H2,(H,32,33)
InChIKeyOIGJOIXESCUJNH-UHFFFAOYSA-N
XLogP5.40
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.52
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[7-[[4-cyclopropyloxy-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

(3R)-1-[[7-[[4-ethoxy-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid;methane;hydrochloride
CID 160924298
(3R)-1-[[7-[[3-chloro-4-(1,3-difluoropropan-2-yloxy)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid
CID 58438796
(3S)-1-[[7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid;hydrochloride
CID 46209399
(3R)-1-[[7-(methoxymethoxy)-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid
CID 67773777
2-[1-[[7-[[3-(trifluoromethyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-2H-chromen-3-yl]methyl]piperidin-4-yl]acetic acid
CID 88565558
ethyl 1-[[7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate
CID 58439133
1-[[7-[(3-chloro-4-propan-2-yloxyphenyl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid;hydrochloride
CID 162330200
1-[[7-[[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
CID 162337801
1-[[4-[[4-cyclopentyloxy-3-(trifluoromethyl)phenyl]methoxy]-2-methoxyphenyl]methyl]azetidine-3-carboxylic acid
CID 146669400
1-[[7-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid;hydrochloride
CID 162304752
ethyl 1-[[7-[[3-amino-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylate
CID 89063836
1-[[7-[(2-methoxy-4-propylphenyl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid
CID 58438697

Frequently Asked Questions

What is the IUPAC name of 1-[[7-[[4-cyclopropyloxy-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[[7-[[4-cyclopropyloxy-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid (CID 76786476) is 1-[[7-[[4-cyclopropyloxy-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[7-[[4-cyclopropyloxy-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[[7-[[4-cyclopropyloxy-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(CC2=Cc3ccc(OCc4ccc(OC5CC5)c(C(F)(F)F)c4)cc3OC2)C1.
What is the InChIKey of 1-[[7-[[4-cyclopropyloxy-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid?
The InChIKey is OIGJOIXESCUJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO5/c28-27(29,30)23-11-17(3-8-24(23)36-21-6-7-21)15-34-22-5-4-19-10-18(16-35-25(19)12-22)13-31-9-1-2-20(14-31)26(32)33/h3-5,8,10-12,20-21H,1-2,6-7,9,13-16H2,(H,32,33).
What are the key properties of 1-[[7-[[4-cyclopropyloxy-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid?
1-[[7-[[4-cyclopropyloxy-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid has a molecular weight of 503.52 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-[[4-cyclopropyloxy-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 76786476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).