(3aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluoro-2-methylphenyl)-N-methyl-2-(4-oxo-1,3-oxazol-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide

C29H29F7N4O3 — CID 89037867

IUPAC(3aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluoro-2-methylphenyl)-N-methyl-2-(4-oxo-1,3-oxazol-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide
SMILESCc1cc(F)ccc1C1[C@@H]2CN(C3=NC(=O)CO3)CC2CCN1C(=O)N(C)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H29F7N4O3/c1-15-8-21(30)4-5-22(15)25-23-13-39(26-37-24(41)14-43-26)12-17(23)6-7-40(25)27(42)38(3)16(2)18-9-19(28(31,32)33)11-20(10-18)29(34,35)36/h4-5,8-11,16-17,23,25H,6-7,12-14H2,1-3H3/t16?,17?,23-,25?/m1/s1
InChIKeyWHLWZAMRVNHZSX-YJMDJCIMSA-N
MW614.56 g/mol
LogP6.19
Rot. Bonds3

About (3aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluoro-2-methylphenyl)-N-methyl-2-(4-oxo-1,3-oxazol-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide

(3aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluoro-2-methylphenyl)-N-methyl-2-(4-oxo-1,3-oxazol-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide (PubChem CID 89037867) has the molecular formula C29H29F7N4O3 and a molecular weight of 614.56 g/mol. Its IUPAC name is (3aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluoro-2-methylphenyl)-N-methyl-2-(4-oxo-1,3-oxazol-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide.

Molecular Properties

Compound Name(3aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluoro-2-methylphenyl)-N-methyl-2-(4-oxo-1,3-oxazol-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide
PubChem CID89037867
Molecular FormulaC29H29F7N4O3
Molecular Weight614.56 g/mol
Exact Mass614.21
IUPAC Name(3aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluoro-2-methylphenyl)-N-methyl-2-(4-oxo-1,3-oxazol-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide
SMILESCc1cc(F)ccc1C1[C@@H]2CN(C3=NC(=O)CO3)CC2CCN1C(=O)N(C)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H29F7N4O3/c1-15-8-21(30)4-5-22(15)25-23-13-39(26-37-24(41)14-43-26)12-17(23)6-7-40(25)27(42)38(3)16(2)18-9-19(28(31,32)33)11-20(10-18)29(34,35)36/h4-5,8-11,16-17,23,25H,6-7,12-14H2,1-3H3/t16?,17?,23-,25?/m1/s1
InChIKeyWHLWZAMRVNHZSX-YJMDJCIMSA-N
XLogP6.19
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.56
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluoro-2-methylphenyl)-N-methyl-2-(4-oxo-1,3-oxazol-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide with MolForge

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Related Compounds

(3S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-[cyclohexyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide
CID 11180806
(3aS)-2-acetyl-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide
CID 89037887
3-(aminomethyl)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide
CID 11364153
(2R,3S)-3-(azetidin-1-ylmethyl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide
CID 91048882
(2R,3S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-3-(methylaminomethyl)pyrrolidine-1-carboxamide
CID 91066637
(2R,3R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-3-formyl-N-methylpiperidine-1-carboxamide
CID 91458636
(3aS,4R)-2-acetyl-N-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluoro-2-methylphenyl)-N-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide
CID 25172050
(3R)-4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid
CID 91159762
tert-butyl N-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-3-yl]carbamate
CID 11456226
N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-[[(dimethylamino)methyl-ethylamino]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpyrrolidine-1-carboxamide
CID 11319295
(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
(3S)-1-[(2R,4S)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]pyrrolidine-3-carboxylic acid
CID 143926068

Frequently Asked Questions

What is the IUPAC name of (3aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluoro-2-methylphenyl)-N-methyl-2-(4-oxo-1,3-oxazol-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide?
The IUPAC name of (3aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluoro-2-methylphenyl)-N-methyl-2-(4-oxo-1,3-oxazol-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide (CID 89037867) is (3aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluoro-2-methylphenyl)-N-methyl-2-(4-oxo-1,3-oxazol-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide.
What is the SMILES notation for (3aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluoro-2-methylphenyl)-N-methyl-2-(4-oxo-1,3-oxazol-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide?
The canonical SMILES for (3aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluoro-2-methylphenyl)-N-methyl-2-(4-oxo-1,3-oxazol-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide is Cc1cc(F)ccc1C1[C@@H]2CN(C3=NC(=O)CO3)CC2CCN1C(=O)N(C)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (3aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluoro-2-methylphenyl)-N-methyl-2-(4-oxo-1,3-oxazol-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide?
The InChIKey is WHLWZAMRVNHZSX-YJMDJCIMSA-N. The full InChI is InChI=1S/C29H29F7N4O3/c1-15-8-21(30)4-5-22(15)25-23-13-39(26-37-24(41)14-43-26)12-17(23)6-7-40(25)27(42)38(3)16(2)18-9-19(28(31,32)33)11-20(10-18)29(34,35)36/h4-5,8-11,16-17,23,25H,6-7,12-14H2,1-3H3/t16?,17?,23-,25?/m1/s1.
What are the key properties of (3aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluoro-2-methylphenyl)-N-methyl-2-(4-oxo-1,3-oxazol-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide?
(3aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluoro-2-methylphenyl)-N-methyl-2-(4-oxo-1,3-oxazol-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide has a molecular weight of 614.56 g/mol, XLogP of 6.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluoro-2-methylphenyl)-N-methyl-2-(4-oxo-1,3-oxazol-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide is sourced from PubChem (CID 89037867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).