(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

C30H34F7N3O2 — CID 162561265

IUPAC(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
SMILESCc1cc(F)ccc1[C@H]1CC2(CC[C@H]3COCCN32)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H34F7N3O2/c1-18-12-23(31)4-5-25(18)26-16-28(7-6-24-17-42-11-10-40(24)28)8-9-39(26)27(41)38(3)19(2)20-13-21(29(32,33)34)15-22(14-20)30(35,36)37/h4-5,12-15,19,24,26H,6-11,16-17H2,1-3H3/t19-,24+,26-,28?/m1/s1
InChIKeyIBEVZOSFIOBAPA-FSBDKBNXSA-N
MW601.61 g/mol
LogP7.36
Rot. Bonds3

About (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

(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 (PubChem CID 162561265) has the molecular formula C30H34F7N3O2 and a molecular weight of 601.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162561265
Molecular FormulaC30H34F7N3O2
Molecular Weight601.61 g/mol
Exact Mass601.25
IUPAC Name(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
SMILESCc1cc(F)ccc1[C@H]1CC2(CC[C@H]3COCCN32)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H34F7N3O2/c1-18-12-23(31)4-5-25(18)26-16-28(7-6-24-17-42-11-10-40(24)28)8-9-39(26)27(41)38(3)19(2)20-13-21(29(32,33)34)15-22(14-20)30(35,36)37/h4-5,12-15,19,24,26H,6-11,16-17H2,1-3H3/t19-,24+,26-,28?/m1/s1
InChIKeyIBEVZOSFIOBAPA-FSBDKBNXSA-N
XLogP7.36
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.61
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (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 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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(F)ccc1[C@H]1CC2(CC[C@H]3COCCN32)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (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?
The InChIKey is IBEVZOSFIOBAPA-FSBDKBNXSA-N. The full InChI is InChI=1S/C30H34F7N3O2/c1-18-12-23(31)4-5-25(18)26-16-28(7-6-24-17-42-11-10-40(24)28)8-9-39(26)27(41)38(3)19(2)20-13-21(29(32,33)34)15-22(14-20)30(35,36)37/h4-5,12-15,19,24,26H,6-11,16-17H2,1-3H3/t19-,24+,26-,28?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 601.61 g/mol, XLogP of 7.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162561265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).