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

C27H31ClF3NO3 — CID 135178582

IUPAC(2S,3R)-3-[1'-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylbutanoic acid
SMILESCC(c1cc(Cl)ccc1C(F)(F)F)N1CCC2(CCc3ccc([C@H](C)[C@H](C)C(=O)O)cc3O2)CC1
InChIInChI=1S/C27H31ClF3NO3/c1-16(17(2)25(33)34)20-5-4-19-8-9-26(35-24(19)14-20)10-12-32(13-11-26)18(3)22-15-21(28)6-7-23(22)27(29,30)31/h4-7,14-18H,8-13H2,1-3H3,(H,33,34)/t16-,17+,18?/m1/s1
InChIKeyYBYZOILNCXQNDV-DVKDBIPTSA-N
MW510.00 g/mol
LogP7.10
Rot. Bonds5

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

(2S,3R)-3-[1'-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylbutanoic acid (PubChem CID 135178582) has the molecular formula C27H31ClF3NO3 and a molecular weight of 510.00 g/mol. Its IUPAC name is (2S,3R)-3-[1'-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-[1'-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylbutanoic acid
PubChem CID135178582
Molecular FormulaC27H31ClF3NO3
Molecular Weight510.00 g/mol
Exact Mass509.19
IUPAC Name(2S,3R)-3-[1'-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylbutanoic acid
SMILESCC(c1cc(Cl)ccc1C(F)(F)F)N1CCC2(CCc3ccc([C@H](C)[C@H](C)C(=O)O)cc3O2)CC1
InChIInChI=1S/C27H31ClF3NO3/c1-16(17(2)25(33)34)20-5-4-19-8-9-26(35-24(19)14-20)10-12-32(13-11-26)18(3)22-15-21(28)6-7-23(22)27(29,30)31/h4-7,14-18H,8-13H2,1-3H3,(H,33,34)/t16-,17+,18?/m1/s1
InChIKeyYBYZOILNCXQNDV-DVKDBIPTSA-N
XLogP7.10
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.00
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 69405262
CID 69405262
CID 134604846
CID 134604846
CID 134604890
CID 134604890
CID 134604892
CID 134604892
CID 135154894
CID 135154894
CID 135154909
CID 135154909
CID 135155299
CID 135155299
CID 135177674
CID 135177674
CID 135177677
CID 135177677
CID 135177678
CID 135177678
CID 135177679
CID 135177679
CID 135177682
CID 135177682

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[1'-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylbutanoic acid?
The IUPAC name of (2S,3R)-3-[1'-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylbutanoic acid (CID 135178582) is (2S,3R)-3-[1'-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylbutanoic acid.
What is the SMILES notation for (2S,3R)-3-[1'-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylbutanoic acid?
The canonical SMILES for (2S,3R)-3-[1'-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylbutanoic acid is CC(c1cc(Cl)ccc1C(F)(F)F)N1CCC2(CCc3ccc([C@H](C)[C@H](C)C(=O)O)cc3O2)CC1.
What is the InChIKey of (2S,3R)-3-[1'-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylbutanoic acid?
The InChIKey is YBYZOILNCXQNDV-DVKDBIPTSA-N. The full InChI is InChI=1S/C27H31ClF3NO3/c1-16(17(2)25(33)34)20-5-4-19-8-9-26(35-24(19)14-20)10-12-32(13-11-26)18(3)22-15-21(28)6-7-23(22)27(29,30)31/h4-7,14-18H,8-13H2,1-3H3,(H,33,34)/t16-,17+,18?/m1/s1.
What are the key properties of (2S,3R)-3-[1'-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylbutanoic acid?
(2S,3R)-3-[1'-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylbutanoic acid has a molecular weight of 510.00 g/mol, XLogP of 7.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[1'-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylbutanoic acid is sourced from PubChem (CID 135178582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).