(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

C32H35F6NO3 — CID 146225176

IUPAC(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
SMILESC[C@H](C(=O)O)[C@H](c1ccc2c(c1)OC1(CC2)[C@@H]2CC[C@H]1CN([C@H](C)c1cc(C(F)(F)F)ccc1C(F)(F)F)C2)C1CC1
InChIInChI=1S/C32H35F6NO3/c1-17(29(40)41)28(20-4-5-20)21-6-3-19-11-12-30(42-27(19)13-21)23-7-8-24(30)16-39(15-23)18(2)25-14-22(31(33,34)35)9-10-26(25)32(36,37)38/h3,6,9-10,13-14,17-18,20,23-24,28H,4-5,7-8,11-12,15-16H2,1-2H3,(H,40,41)/t17-,18+,23-,24+,28-,30?/m0/s1
InChIKeyNWAZNQRMTKFOGF-DNKPJKKPSA-N
MW595.62 g/mol
LogP8.11
Rot. Bonds6

About (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

(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 (PubChem CID 146225176) has the molecular formula C32H35F6NO3 and a molecular weight of 595.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146225176
Molecular FormulaC32H35F6NO3
Molecular Weight595.62 g/mol
Exact Mass595.25
IUPAC Name(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
SMILESC[C@H](C(=O)O)[C@H](c1ccc2c(c1)OC1(CC2)[C@@H]2CC[C@H]1CN([C@H](C)c1cc(C(F)(F)F)ccc1C(F)(F)F)C2)C1CC1
InChIInChI=1S/C32H35F6NO3/c1-17(29(40)41)28(20-4-5-20)21-6-3-19-11-12-30(42-27(19)13-21)23-7-8-24(30)16-39(15-23)18(2)25-14-22(31(33,34)35)9-10-26(25)32(36,37)38/h3,6,9-10,13-14,17-18,20,23-24,28H,4-5,7-8,11-12,15-16H2,1-2H3,(H,40,41)/t17-,18+,23-,24+,28-,30?/m0/s1
InChIKeyNWAZNQRMTKFOGF-DNKPJKKPSA-N
XLogP8.11
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.62
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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
tris((2S,3R)-3-[2-[[1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid);methyl thiohypofluorite
CID 158255335
3-[1'-[2,5-bis(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoic acid
CID 146225277
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
3-[2-[(1S,4S)-2-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
CID 166658933
(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
(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)-3-cyclopropyl-3-[2-[7-[(1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 166667432
(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-[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
(2S,3R)-3-cyclopropyl-3-[2-[(1S,4S)-2-[(1R)-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 153288454

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](C(=O)O)[C@H](c1ccc2c(c1)OC1(CC2)[C@@H]2CC[C@H]1CN([C@H](C)c1cc(C(F)(F)F)ccc1C(F)(F)F)C2)C1CC1.
What is the InChIKey of (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?
The InChIKey is NWAZNQRMTKFOGF-DNKPJKKPSA-N. The full InChI is InChI=1S/C32H35F6NO3/c1-17(29(40)41)28(20-4-5-20)21-6-3-19-11-12-30(42-27(19)13-21)23-7-8-24(30)16-39(15-23)18(2)25-14-22(31(33,34)35)9-10-26(25)32(36,37)38/h3,6,9-10,13-14,17-18,20,23-24,28H,4-5,7-8,11-12,15-16H2,1-2H3,(H,40,41)/t17-,18+,23-,24+,28-,30?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 595.62 g/mol, XLogP of 8.11, 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'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 is sourced from PubChem (CID 146225176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).