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

C29H32ClF4NO3 — CID 135178210

IUPAC(2S)-3-[1'-[1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid
SMILESCC(c1cc(C(F)(F)F)cc(Cl)c1F)N1CCC2(CCc3ccc(C(C4CC4)[C@H](C)C(=O)O)cc3O2)CC1
InChIInChI=1S/C29H32ClF4NO3/c1-16(27(36)37)25(19-4-5-19)20-6-3-18-7-8-28(38-24(18)13-20)9-11-35(12-10-28)17(2)22-14-21(29(32,33)34)15-23(30)26(22)31/h3,6,13-17,19,25H,4-5,7-12H2,1-2H3,(H,36,37)/t16-,17?,25?/m0/s1
InChIKeyACNHRSVAZBOQGK-YSIXZZNSSA-N
MW554.02 g/mol
LogP7.63
Rot. Bonds6

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

(2S)-3-[1'-[1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid (PubChem CID 135178210) has the molecular formula C29H32ClF4NO3 and a molecular weight of 554.02 g/mol. Its IUPAC name is (2S)-3-[1'-[1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[1'-[1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid
PubChem CID135178210
Molecular FormulaC29H32ClF4NO3
Molecular Weight554.02 g/mol
Exact Mass553.20
IUPAC Name(2S)-3-[1'-[1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid
SMILESCC(c1cc(C(F)(F)F)cc(Cl)c1F)N1CCC2(CCc3ccc(C(C4CC4)[C@H](C)C(=O)O)cc3O2)CC1
InChIInChI=1S/C29H32ClF4NO3/c1-16(27(36)37)25(19-4-5-19)20-6-3-18-7-8-28(38-24(18)13-20)9-11-35(12-10-28)17(2)22-14-21(29(32,33)34)15-23(30)26(22)31/h3,6,13-17,19,25H,4-5,7-12H2,1-2H3,(H,36,37)/t16-,17?,25?/m0/s1
InChIKeyACNHRSVAZBOQGK-YSIXZZNSSA-N
XLogP7.63
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.02
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[1'-[1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[1'-[1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid (CID 135178210) is (2S)-3-[1'-[1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[1'-[1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[1'-[1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid is CC(c1cc(C(F)(F)F)cc(Cl)c1F)N1CCC2(CCc3ccc(C(C4CC4)[C@H](C)C(=O)O)cc3O2)CC1.
What is the InChIKey of (2S)-3-[1'-[1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
The InChIKey is ACNHRSVAZBOQGK-YSIXZZNSSA-N. The full InChI is InChI=1S/C29H32ClF4NO3/c1-16(27(36)37)25(19-4-5-19)20-6-3-18-7-8-28(38-24(18)13-20)9-11-35(12-10-28)17(2)22-14-21(29(32,33)34)15-23(30)26(22)31/h3,6,13-17,19,25H,4-5,7-12H2,1-2H3,(H,36,37)/t16-,17?,25?/m0/s1.
What are the key properties of (2S)-3-[1'-[1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
(2S)-3-[1'-[1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid has a molecular weight of 554.02 g/mol, XLogP of 7.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[1'-[1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid is sourced from PubChem (CID 135178210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).