(2S)-3-[1'-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid

C26H29ClF3NO3 — CID 142386536

IUPAC(2S)-3-[1'-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid
SMILESCC(c1cc(Cl)ccc1C(F)(F)F)N1CCC2(CCc3ccc(C[C@H](C)C(=O)O)cc3O2)CC1
InChIInChI=1S/C26H29ClF3NO3/c1-16(24(32)33)13-18-3-4-19-7-8-25(34-23(19)14-18)9-11-31(12-10-25)17(2)21-15-20(27)5-6-22(21)26(28,29)30/h3-6,14-17H,7-13H2,1-2H3,(H,32,33)/t16-,17?/m0/s1
InChIKeyAMLKYWOYOUDKFG-BHWOMJMDSA-N
MW495.97 g/mol
LogP6.54
Rot. Bonds5

About (2S)-3-[1'-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid

(2S)-3-[1'-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid (PubChem CID 142386536) has the molecular formula C26H29ClF3NO3 and a molecular weight of 495.97 g/mol. Its IUPAC name is (2S)-3-[1'-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[1'-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid
PubChem CID142386536
Molecular FormulaC26H29ClF3NO3
Molecular Weight495.97 g/mol
Exact Mass495.18
IUPAC Name(2S)-3-[1'-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid
SMILESCC(c1cc(Cl)ccc1C(F)(F)F)N1CCC2(CCc3ccc(C[C@H](C)C(=O)O)cc3O2)CC1
InChIInChI=1S/C26H29ClF3NO3/c1-16(24(32)33)13-18-3-4-19-7-8-25(34-23(19)14-18)9-11-31(12-10-25)17(2)21-15-20(27)5-6-22(21)26(28,29)30/h3-6,14-17H,7-13H2,1-2H3,(H,32,33)/t16-,17?/m0/s1
InChIKeyAMLKYWOYOUDKFG-BHWOMJMDSA-N
XLogP6.54
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.97
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[1'-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[1'-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid (CID 142386536) is (2S)-3-[1'-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[1'-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[1'-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid is CC(c1cc(Cl)ccc1C(F)(F)F)N1CCC2(CCc3ccc(C[C@H](C)C(=O)O)cc3O2)CC1.
What is the InChIKey of (2S)-3-[1'-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid?
The InChIKey is AMLKYWOYOUDKFG-BHWOMJMDSA-N. The full InChI is InChI=1S/C26H29ClF3NO3/c1-16(24(32)33)13-18-3-4-19-7-8-25(34-23(19)14-18)9-11-31(12-10-25)17(2)21-15-20(27)5-6-22(21)26(28,29)30/h3-6,14-17H,7-13H2,1-2H3,(H,32,33)/t16-,17?/m0/s1.
What are the key properties of (2S)-3-[1'-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid?
(2S)-3-[1'-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid has a molecular weight of 495.97 g/mol, XLogP of 6.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[1'-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 142386536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).