(2'R,6S,8aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2'-(4-fluoro-2-methylphenyl)-3-hydroxy-N-methylspiro[1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine]-1'-carboxamide

C30H34F7N3O3 — CID 89130321

IUPAC(2'R,6S,8aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2'-(4-fluoro-2-methylphenyl)-3-hydroxy-N-methylspiro[1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine]-1'-carboxamide
SMILESCc1cc(F)ccc1[C@H]1C[C@]2(CC[C@H]3COC(O)CN32)CCN1C(=O)N(C)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H34F7N3O3/c1-17-10-22(31)4-5-24(17)25-14-28(7-6-23-16-43-26(41)15-40(23)28)8-9-39(25)27(42)38(3)18(2)19-11-20(29(32,33)34)13-21(12-19)30(35,36)37/h4-5,10-13,18,23,25-26,41H,6-9,14-16H2,1-3H3/t18?,23-,25+,26?,28-/m0/s1
InChIKeyGECVRJHNRGOXIC-ZPJBOKHGSA-N
MW617.61 g/mol
LogP6.67
Rot. Bonds3

About (2'R,6S,8aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2'-(4-fluoro-2-methylphenyl)-3-hydroxy-N-methylspiro[1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine]-1'-carboxamide

(2'R,6S,8aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2'-(4-fluoro-2-methylphenyl)-3-hydroxy-N-methylspiro[1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine]-1'-carboxamide (PubChem CID 89130321) has the molecular formula C30H34F7N3O3 and a molecular weight of 617.61 g/mol. Its IUPAC name is (2'R,6S,8aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2'-(4-fluoro-2-methylphenyl)-3-hydroxy-N-methylspiro[1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine]-1'-carboxamide.

Molecular Properties

Compound Name(2'R,6S,8aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2'-(4-fluoro-2-methylphenyl)-3-hydroxy-N-methylspiro[1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine]-1'-carboxamide
PubChem CID89130321
Molecular FormulaC30H34F7N3O3
Molecular Weight617.61 g/mol
Exact Mass617.25
IUPAC Name(2'R,6S,8aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2'-(4-fluoro-2-methylphenyl)-3-hydroxy-N-methylspiro[1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine]-1'-carboxamide
SMILESCc1cc(F)ccc1[C@H]1C[C@]2(CC[C@H]3COC(O)CN32)CCN1C(=O)N(C)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H34F7N3O3/c1-17-10-22(31)4-5-24(17)25-14-28(7-6-23-16-43-26(41)15-40(23)28)8-9-39(25)27(42)38(3)18(2)19-11-20(29(32,33)34)13-21(12-19)30(35,36)37/h4-5,10-13,18,23,25-26,41H,6-9,14-16H2,1-3H3/t18?,23-,25+,26?,28-/m0/s1
InChIKeyGECVRJHNRGOXIC-ZPJBOKHGSA-N
XLogP6.67
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.61
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2'R,6S,8aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2'-(4-fluoro-2-methylphenyl)-3-hydroxy-N-methylspiro[1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine]-1'-carboxamide with MolForge

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Related Compounds

(2'R,8aS)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2'-(4-fluoro-2-methylphenyl)-N-methylspiro[1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine]-1'-carboxamide
CID 162561265
(5S,7R)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-2-hydroxy-1,8-diazaspiro[4.5]decane-1-carboxylic acid
CID 87644032
N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-N-methyl-1,8-diazaspiro[4.5]decane-8-carboxamide
CID 76692611
(2R,4S)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2,5-dioxopyrrolidin-1-yl)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 11319268
(2R,5S,7R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-2-(hydroxymethyl)-N,2-dimethyl-1,8-diazaspiro[4.5]decane-8-carboxamide
CID 58169912
(2S,7R)-8-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-7-(4-fluoro-2-methylphenyl)-8-N-methyl-1,8-diazaspiro[4.5]decane-2,8-dicarboxamide
CID 143885630
(3R)-4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid
CID 91159762
methyl 8-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-2-carboxylate
CID 76692592
methyl 8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-7-(4-fluoro-2-methylphenyl)-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 87243049
2-[(2R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)-4-nitropiperidin-4-yl]butanedioic acid
CID 87242945
3-[(2R,4R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 44611704
(5R)-3-[(2R)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 143926082

Frequently Asked Questions

What is the IUPAC name of (2'R,6S,8aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2'-(4-fluoro-2-methylphenyl)-3-hydroxy-N-methylspiro[1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine]-1'-carboxamide?
The IUPAC name of (2'R,6S,8aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2'-(4-fluoro-2-methylphenyl)-3-hydroxy-N-methylspiro[1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine]-1'-carboxamide (CID 89130321) is (2'R,6S,8aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2'-(4-fluoro-2-methylphenyl)-3-hydroxy-N-methylspiro[1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine]-1'-carboxamide.
What is the SMILES notation for (2'R,6S,8aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2'-(4-fluoro-2-methylphenyl)-3-hydroxy-N-methylspiro[1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine]-1'-carboxamide?
The canonical SMILES for (2'R,6S,8aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2'-(4-fluoro-2-methylphenyl)-3-hydroxy-N-methylspiro[1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine]-1'-carboxamide is Cc1cc(F)ccc1[C@H]1C[C@]2(CC[C@H]3COC(O)CN32)CCN1C(=O)N(C)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2'R,6S,8aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2'-(4-fluoro-2-methylphenyl)-3-hydroxy-N-methylspiro[1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine]-1'-carboxamide?
The InChIKey is GECVRJHNRGOXIC-ZPJBOKHGSA-N. The full InChI is InChI=1S/C30H34F7N3O3/c1-17-10-22(31)4-5-24(17)25-14-28(7-6-23-16-43-26(41)15-40(23)28)8-9-39(25)27(42)38(3)18(2)19-11-20(29(32,33)34)13-21(12-19)30(35,36)37/h4-5,10-13,18,23,25-26,41H,6-9,14-16H2,1-3H3/t18?,23-,25+,26?,28-/m0/s1.
What are the key properties of (2'R,6S,8aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2'-(4-fluoro-2-methylphenyl)-3-hydroxy-N-methylspiro[1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine]-1'-carboxamide?
(2'R,6S,8aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2'-(4-fluoro-2-methylphenyl)-3-hydroxy-N-methylspiro[1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine]-1'-carboxamide has a molecular weight of 617.61 g/mol, XLogP of 6.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,6S,8aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2'-(4-fluoro-2-methylphenyl)-3-hydroxy-N-methylspiro[1,3,4,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-6,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 89130321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).