(2S,3R)-3-[1'-[1-[5-chloro-2-(trifluoromethoxy)phenyl]ethyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid

C29H32ClF4NO4 — CID 135177700

IUPAC(2S,3R)-3-[1'-[1-[5-chloro-2-(trifluoromethoxy)phenyl]ethyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid
SMILESCC(c1cc(Cl)ccc1OC(F)(F)F)N1CCC2(CCc3ccc([C@H](C4CC4)[C@H](C)C(=O)O)c(F)c3O2)CC1
InChIInChI=1S/C29H32ClF4NO4/c1-16(27(36)37)24(18-3-4-18)21-7-5-19-9-10-28(39-26(19)25(21)31)11-13-35(14-12-28)17(2)22-15-20(30)6-8-23(22)38-29(32,33)34/h5-8,15-18,24H,3-4,9-14H2,1-2H3,(H,36,37)/t16-,17?,24-/m0/s1
InChIKeyYHCXAXQEPNTJIB-DZNFTPFFSA-N
MW570.02 g/mol
LogP7.51
Rot. Bonds7

About (2S,3R)-3-[1'-[1-[5-chloro-2-(trifluoromethoxy)phenyl]ethyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid

(2S,3R)-3-[1'-[1-[5-chloro-2-(trifluoromethoxy)phenyl]ethyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid (PubChem CID 135177700) has the molecular formula C29H32ClF4NO4 and a molecular weight of 570.02 g/mol. Its IUPAC name is (2S,3R)-3-[1'-[1-[5-chloro-2-(trifluoromethoxy)phenyl]ethyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-[1'-[1-[5-chloro-2-(trifluoromethoxy)phenyl]ethyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid
PubChem CID135177700
Molecular FormulaC29H32ClF4NO4
Molecular Weight570.02 g/mol
Exact Mass569.20
IUPAC Name(2S,3R)-3-[1'-[1-[5-chloro-2-(trifluoromethoxy)phenyl]ethyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid
SMILESCC(c1cc(Cl)ccc1OC(F)(F)F)N1CCC2(CCc3ccc([C@H](C4CC4)[C@H](C)C(=O)O)c(F)c3O2)CC1
InChIInChI=1S/C29H32ClF4NO4/c1-16(27(36)37)24(18-3-4-18)21-7-5-19-9-10-28(39-26(19)25(21)31)11-13-35(14-12-28)17(2)22-15-20(30)6-8-23(22)38-29(32,33)34/h5-8,15-18,24H,3-4,9-14H2,1-2H3,(H,36,37)/t16-,17?,24-/m0/s1
InChIKeyYHCXAXQEPNTJIB-DZNFTPFFSA-N
XLogP7.51
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.02
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3R)-3-[1'-[1-[5-chloro-2-(trifluoromethoxy)phenyl]ethyl]-8-fluorospiro[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,3R)-3-[1'-[1-[5-chloro-2-(trifluoromethoxy)phenyl]ethyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
The IUPAC name of (2S,3R)-3-[1'-[1-[5-chloro-2-(trifluoromethoxy)phenyl]ethyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid (CID 135177700) is (2S,3R)-3-[1'-[1-[5-chloro-2-(trifluoromethoxy)phenyl]ethyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid.
What is the SMILES notation for (2S,3R)-3-[1'-[1-[5-chloro-2-(trifluoromethoxy)phenyl]ethyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
The canonical SMILES for (2S,3R)-3-[1'-[1-[5-chloro-2-(trifluoromethoxy)phenyl]ethyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid is CC(c1cc(Cl)ccc1OC(F)(F)F)N1CCC2(CCc3ccc([C@H](C4CC4)[C@H](C)C(=O)O)c(F)c3O2)CC1.
What is the InChIKey of (2S,3R)-3-[1'-[1-[5-chloro-2-(trifluoromethoxy)phenyl]ethyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
The InChIKey is YHCXAXQEPNTJIB-DZNFTPFFSA-N. The full InChI is InChI=1S/C29H32ClF4NO4/c1-16(27(36)37)24(18-3-4-18)21-7-5-19-9-10-28(39-26(19)25(21)31)11-13-35(14-12-28)17(2)22-15-20(30)6-8-23(22)38-29(32,33)34/h5-8,15-18,24H,3-4,9-14H2,1-2H3,(H,36,37)/t16-,17?,24-/m0/s1.
What are the key properties of (2S,3R)-3-[1'-[1-[5-chloro-2-(trifluoromethoxy)phenyl]ethyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
(2S,3R)-3-[1'-[1-[5-chloro-2-(trifluoromethoxy)phenyl]ethyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid has a molecular weight of 570.02 g/mol, XLogP of 7.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[1'-[1-[5-chloro-2-(trifluoromethoxy)phenyl]ethyl]-8-fluorospiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid is sourced from PubChem (CID 135177700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).