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

C29H31F6NO3 — CID 135177683

IUPAC(2S,3R)-3-[1'-[[2,5-bis(trifluoromethyl)phenyl]methyl]spiro[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(Cc2cc(C(F)(F)F)ccc2C(F)(F)F)CC1)C1CC1
InChIInChI=1S/C29H31F6NO3/c1-17(26(37)38)25(19-3-4-19)20-5-2-18-8-9-27(39-24(18)15-20)10-12-36(13-11-27)16-21-14-22(28(30,31)32)6-7-23(21)29(33,34)35/h2,5-7,14-15,17,19,25H,3-4,8-13,16H2,1H3,(H,37,38)/t17-,25-/m0/s1
InChIKeyVFBMQCFRYRWBMB-GKVSMKOHSA-N
MW555.56 g/mol
LogP7.30
Rot. Bonds6

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

(2S,3R)-3-[1'-[[2,5-bis(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid (PubChem CID 135177683) has the molecular formula C29H31F6NO3 and a molecular weight of 555.56 g/mol. Its IUPAC name is (2S,3R)-3-[1'-[[2,5-bis(trifluoromethyl)phenyl]methyl]spiro[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]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid
PubChem CID135177683
Molecular FormulaC29H31F6NO3
Molecular Weight555.56 g/mol
Exact Mass555.22
IUPAC Name(2S,3R)-3-[1'-[[2,5-bis(trifluoromethyl)phenyl]methyl]spiro[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(Cc2cc(C(F)(F)F)ccc2C(F)(F)F)CC1)C1CC1
InChIInChI=1S/C29H31F6NO3/c1-17(26(37)38)25(19-3-4-19)20-5-2-18-8-9-27(39-24(18)15-20)10-12-36(13-11-27)16-21-14-22(28(30,31)32)6-7-23(21)29(33,34)35/h2,5-7,14-15,17,19,25H,3-4,8-13,16H2,1H3,(H,37,38)/t17-,25-/m0/s1
InChIKeyVFBMQCFRYRWBMB-GKVSMKOHSA-N
XLogP7.30
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.56
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,3R)-3-[1'-[[2,5-bis(trifluoromethyl)phenyl]methyl]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,3R)-3-[1'-[[2,5-bis(trifluoromethyl)phenyl]methyl]spiro[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]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid (CID 135177683) is (2S,3R)-3-[1'-[[2,5-bis(trifluoromethyl)phenyl]methyl]spiro[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]methyl]spiro[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]methyl]spiro[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(Cc2cc(C(F)(F)F)ccc2C(F)(F)F)CC1)C1CC1.
What is the InChIKey of (2S,3R)-3-[1'-[[2,5-bis(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
The InChIKey is VFBMQCFRYRWBMB-GKVSMKOHSA-N. The full InChI is InChI=1S/C29H31F6NO3/c1-17(26(37)38)25(19-3-4-19)20-5-2-18-8-9-27(39-24(18)15-20)10-12-36(13-11-27)16-21-14-22(28(30,31)32)6-7-23(21)29(33,34)35/h2,5-7,14-15,17,19,25H,3-4,8-13,16H2,1H3,(H,37,38)/t17-,25-/m0/s1.
What are the key properties of (2S,3R)-3-[1'-[[2,5-bis(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
(2S,3R)-3-[1'-[[2,5-bis(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid has a molecular weight of 555.56 g/mol, XLogP of 7.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[1'-[[2,5-bis(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid is sourced from PubChem (CID 135177683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).