(2S,3R)-3-[1'-[2,5-bis(trifluoromethyl)phenyl]sulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid

C28H29F6NO5S — CID 135177785

IUPAC(2S,3R)-3-[1'-[2,5-bis(trifluoromethyl)phenyl]sulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid
SMILESC[C@H](C(=O)O)[C@H](c1ccc2c(c1)OC1(CC2)CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2C(F)(F)F)CC1)C1CC1
InChIInChI=1S/C28H29F6NO5S/c1-16(25(36)37)24(18-3-4-18)19-5-2-17-8-9-26(40-22(17)14-19)10-12-35(13-11-26)41(38,39)23-15-20(27(29,30)31)6-7-21(23)28(32,33)34/h2,5-7,14-16,18,24H,3-4,8-13H2,1H3,(H,36,37)/t16-,24-/m0/s1
InChIKeyYEFZATOHKIVVRN-FYSMJZIKSA-N
MW605.60 g/mol
LogP6.49
Rot. Bonds6

About (2S,3R)-3-[1'-[2,5-bis(trifluoromethyl)phenyl]sulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid

(2S,3R)-3-[1'-[2,5-bis(trifluoromethyl)phenyl]sulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid (PubChem CID 135177785) has the molecular formula C28H29F6NO5S and a molecular weight of 605.60 g/mol. Its IUPAC name is (2S,3R)-3-[1'-[2,5-bis(trifluoromethyl)phenyl]sulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-[1'-[2,5-bis(trifluoromethyl)phenyl]sulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid
PubChem CID135177785
Molecular FormulaC28H29F6NO5S
Molecular Weight605.60 g/mol
Exact Mass605.17
IUPAC Name(2S,3R)-3-[1'-[2,5-bis(trifluoromethyl)phenyl]sulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid
SMILESC[C@H](C(=O)O)[C@H](c1ccc2c(c1)OC1(CC2)CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2C(F)(F)F)CC1)C1CC1
InChIInChI=1S/C28H29F6NO5S/c1-16(25(36)37)24(18-3-4-18)19-5-2-17-8-9-26(40-22(17)14-19)10-12-35(13-11-26)41(38,39)23-15-20(27(29,30)31)6-7-21(23)28(32,33)34/h2,5-7,14-16,18,24H,3-4,8-13H2,1H3,(H,36,37)/t16-,24-/m0/s1
InChIKeyYEFZATOHKIVVRN-FYSMJZIKSA-N
XLogP6.49
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.60
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3R)-3-[1'-[2,5-bis(trifluoromethyl)phenyl]sulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[1'-[2,5-bis(trifluoromethyl)phenyl]sulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
The IUPAC name of (2S,3R)-3-[1'-[2,5-bis(trifluoromethyl)phenyl]sulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid (CID 135177785) is (2S,3R)-3-[1'-[2,5-bis(trifluoromethyl)phenyl]sulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid.
What is the SMILES notation for (2S,3R)-3-[1'-[2,5-bis(trifluoromethyl)phenyl]sulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
The canonical SMILES for (2S,3R)-3-[1'-[2,5-bis(trifluoromethyl)phenyl]sulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid is C[C@H](C(=O)O)[C@H](c1ccc2c(c1)OC1(CC2)CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2C(F)(F)F)CC1)C1CC1.
What is the InChIKey of (2S,3R)-3-[1'-[2,5-bis(trifluoromethyl)phenyl]sulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
The InChIKey is YEFZATOHKIVVRN-FYSMJZIKSA-N. The full InChI is InChI=1S/C28H29F6NO5S/c1-16(25(36)37)24(18-3-4-18)19-5-2-17-8-9-26(40-22(17)14-19)10-12-35(13-11-26)41(38,39)23-15-20(27(29,30)31)6-7-21(23)28(32,33)34/h2,5-7,14-16,18,24H,3-4,8-13H2,1H3,(H,36,37)/t16-,24-/m0/s1.
What are the key properties of (2S,3R)-3-[1'-[2,5-bis(trifluoromethyl)phenyl]sulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
(2S,3R)-3-[1'-[2,5-bis(trifluoromethyl)phenyl]sulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid has a molecular weight of 605.60 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[1'-[2,5-bis(trifluoromethyl)phenyl]sulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid is sourced from PubChem (CID 135177785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).