(3R)-1-[[7-[[3-chloro-4-(1,3-difluoropropan-2-yloxy)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid

C26H28ClF2NO5 — CID 58438796

IUPAC(3R)-1-[[7-[[3-chloro-4-(1,3-difluoropropan-2-yloxy)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(CC2=Cc3ccc(OCc4ccc(OC(CF)CF)c(Cl)c4)cc3OC2)C1
InChIInChI=1S/C26H28ClF2NO5/c27-23-9-17(3-6-24(23)35-22(11-28)12-29)15-33-21-5-4-19-8-18(16-34-25(19)10-21)13-30-7-1-2-20(14-30)26(31)32/h3-6,8-10,20,22H,1-2,7,11-16H2,(H,31,32)/t20-/m1/s1
InChIKeyQQRJPPRGQISNPB-HXUWFJFHSA-N
MW507.96 g/mol
LogP5.18
Rot. Bonds10

About (3R)-1-[[7-[[3-chloro-4-(1,3-difluoropropan-2-yloxy)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid

(3R)-1-[[7-[[3-chloro-4-(1,3-difluoropropan-2-yloxy)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid (PubChem CID 58438796) has the molecular formula C26H28ClF2NO5 and a molecular weight of 507.96 g/mol. Its IUPAC name is (3R)-1-[[7-[[3-chloro-4-(1,3-difluoropropan-2-yloxy)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[[7-[[3-chloro-4-(1,3-difluoropropan-2-yloxy)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid
PubChem CID58438796
Molecular FormulaC26H28ClF2NO5
Molecular Weight507.96 g/mol
Exact Mass507.16
IUPAC Name(3R)-1-[[7-[[3-chloro-4-(1,3-difluoropropan-2-yloxy)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(CC2=Cc3ccc(OCc4ccc(OC(CF)CF)c(Cl)c4)cc3OC2)C1
InChIInChI=1S/C26H28ClF2NO5/c27-23-9-17(3-6-24(23)35-22(11-28)12-29)15-33-21-5-4-19-8-18(16-34-25(19)10-21)13-30-7-1-2-20(14-30)26(31)32/h3-6,8-10,20,22H,1-2,7,11-16H2,(H,31,32)/t20-/m1/s1
InChIKeyQQRJPPRGQISNPB-HXUWFJFHSA-N
XLogP5.18
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.96
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-1-[[7-[[3-chloro-4-(1,3-difluoropropan-2-yloxy)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

1-[[7-[[4-cyclopropyloxy-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid
CID 76786476
1-[[7-[(3-chloro-4-propan-2-yloxyphenyl)methoxy]-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid;hydrochloride
CID 162330200
(3R)-1-[[7-[[4-ethoxy-3-(trifluoromethyl)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid;methane;hydrochloride
CID 160924298
(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-[[5-chloro-6-(1,3-difluoropropan-2-yloxy)-3-pyridinyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid;hydrochloride
CID 162322729
(3R)-1-[[7-(methoxymethoxy)-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid
CID 67773777
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-[[4-(1,3-difluoropropan-2-yloxy)-3-(trifluoromethyl)phenyl]methoxy]-5-fluoro-2H-chromen-3-yl]methyl]piperidine-4-carboxylic acid;hydrochloride
CID 162304752
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-[[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
1-[[7-[(5-chloro-6-propan-2-yloxy-3-pyridinyl)methoxy]-2H-chromen-3-yl]methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 58439116

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[7-[[3-chloro-4-(1,3-difluoropropan-2-yloxy)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[[7-[[3-chloro-4-(1,3-difluoropropan-2-yloxy)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid (CID 58438796) is (3R)-1-[[7-[[3-chloro-4-(1,3-difluoropropan-2-yloxy)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[[7-[[3-chloro-4-(1,3-difluoropropan-2-yloxy)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[[7-[[3-chloro-4-(1,3-difluoropropan-2-yloxy)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid is O=C(O)[C@@H]1CCCN(CC2=Cc3ccc(OCc4ccc(OC(CF)CF)c(Cl)c4)cc3OC2)C1.
What is the InChIKey of (3R)-1-[[7-[[3-chloro-4-(1,3-difluoropropan-2-yloxy)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid?
The InChIKey is QQRJPPRGQISNPB-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H28ClF2NO5/c27-23-9-17(3-6-24(23)35-22(11-28)12-29)15-33-21-5-4-19-8-18(16-34-25(19)10-21)13-30-7-1-2-20(14-30)26(31)32/h3-6,8-10,20,22H,1-2,7,11-16H2,(H,31,32)/t20-/m1/s1.
What are the key properties of (3R)-1-[[7-[[3-chloro-4-(1,3-difluoropropan-2-yloxy)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid?
(3R)-1-[[7-[[3-chloro-4-(1,3-difluoropropan-2-yloxy)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid has a molecular weight of 507.96 g/mol, XLogP of 5.18, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[7-[[3-chloro-4-(1,3-difluoropropan-2-yloxy)phenyl]methoxy]-2H-chromen-3-yl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 58438796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).