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

C27H29ClF3NO5S — CID 147235930

IUPAC(2S,3R)-3-[1'-[2-chloro-4-(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)c2ccc(C(F)(F)F)cc2Cl)CC1)C1CC1
InChIInChI=1S/C27H29ClF3NO5S/c1-16(25(33)34)24(18-3-4-18)19-5-2-17-8-9-26(37-22(17)14-19)10-12-32(13-11-26)38(35,36)23-7-6-20(15-21(23)28)27(29,30)31/h2,5-7,14-16,18,24H,3-4,8-13H2,1H3,(H,33,34)/t16-,24-/m0/s1
InChIKeyCJURKRBJSQZDNV-FYSMJZIKSA-N
MW572.05 g/mol
LogP6.12
Rot. Bonds6

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

(2S,3R)-3-[1'-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid (PubChem CID 147235930) has the molecular formula C27H29ClF3NO5S and a molecular weight of 572.05 g/mol. Its IUPAC name is (2S,3R)-3-[1'-[2-chloro-4-(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-chloro-4-(trifluoromethyl)phenyl]sulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid
PubChem CID147235930
Molecular FormulaC27H29ClF3NO5S
Molecular Weight572.05 g/mol
Exact Mass571.14
IUPAC Name(2S,3R)-3-[1'-[2-chloro-4-(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)c2ccc(C(F)(F)F)cc2Cl)CC1)C1CC1
InChIInChI=1S/C27H29ClF3NO5S/c1-16(25(33)34)24(18-3-4-18)19-5-2-17-8-9-26(37-22(17)14-19)10-12-32(13-11-26)38(35,36)23-7-6-20(15-21(23)28)27(29,30)31/h2,5-7,14-16,18,24H,3-4,8-13H2,1H3,(H,33,34)/t16-,24-/m0/s1
InChIKeyCJURKRBJSQZDNV-FYSMJZIKSA-N
XLogP6.12
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.05
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1'-[2,5-bis(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid
CID 146225277
(2S,3R)-3-cyclopropyl-2-methyl-3-[1'-[3-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid
CID 146225244
(2S,3R)-3-[(1'R,5'S)-3'-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,8'-3-azabicyclo[3.2.1]octane]-7-yl]-3-cyclopropyl-2-methylpropanoic acid
CID 146225176
3-cyclopropyl-2-methyl-3-[1'-[2-(trifluoromethyl)-4-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoic acid
CID 135154963
methyl (2S,3R)-3-[1'-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate
CID 150944192
3-cyclopropyl-3-[1'-[1-[2-fluoro-5-(trifluoromethoxy)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-2-methylpropanoic acid
CID 146225071
sodium (2S,3R)-3-cyclopropyl-2-methyl-3-[1'-[2-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate
CID 153277206
(2S,3R)-3-[(2S)-2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
CID 170654432
methyl (2S,3R)-3-cyclopropyl-2-methyl-3-[1'-[2-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate
CID 153277250
3-cyclopropyl-2-methyl-3-[3'-[[3-(trifluoromethyl)-2-pyridinyl]amino]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-7-yl]propanoic acid
CID 135154957
(2S)-3-[2-[7-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
CID 166667415
3-[2-[(1R,5S)-8-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
CID 166658917

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[1'-[2-chloro-4-(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-chloro-4-(trifluoromethyl)phenyl]sulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid (CID 147235930) is (2S,3R)-3-[1'-[2-chloro-4-(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-chloro-4-(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-chloro-4-(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)c2ccc(C(F)(F)F)cc2Cl)CC1)C1CC1.
What is the InChIKey of (2S,3R)-3-[1'-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
The InChIKey is CJURKRBJSQZDNV-FYSMJZIKSA-N. The full InChI is InChI=1S/C27H29ClF3NO5S/c1-16(25(33)34)24(18-3-4-18)19-5-2-17-8-9-26(37-22(17)14-19)10-12-32(13-11-26)38(35,36)23-7-6-20(15-21(23)28)27(29,30)31/h2,5-7,14-16,18,24H,3-4,8-13H2,1H3,(H,33,34)/t16-,24-/m0/s1.
What are the key properties of (2S,3R)-3-[1'-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
(2S,3R)-3-[1'-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid has a molecular weight of 572.05 g/mol, XLogP of 6.12, 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-chloro-4-(trifluoromethyl)phenyl]sulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid is sourced from PubChem (CID 147235930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).