(3aS,4R,5S,6aR)-5-methyl-4-[(oxan-4-ylamino)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one

C22H29F3N2O2 — CID 146118425

IUPAC(3aS,4R,5S,6aR)-5-methyl-4-[(oxan-4-ylamino)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one
SMILESC[C@H]1C[C@@H]2[C@@H](CC(=O)N2Cc2ccc(C(F)(F)F)cc2)[C@@H]1CNC1CCOCC1
InChIInChI=1S/C22H29F3N2O2/c1-14-10-20-18(19(14)12-26-17-6-8-29-9-7-17)11-21(28)27(20)13-15-2-4-16(5-3-15)22(23,24)25/h2-5,14,17-20,26H,6-13H2,1H3/t14-,18-,19+,20+/m0/s1
InChIKeyKYOWVXVFKKFFRH-VVHHDAOASA-N
MW410.48 g/mol
LogP3.85
Rot. Bonds5

About (3aS,4R,5S,6aR)-5-methyl-4-[(oxan-4-ylamino)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one

(3aS,4R,5S,6aR)-5-methyl-4-[(oxan-4-ylamino)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one (PubChem CID 146118425) has the molecular formula C22H29F3N2O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is (3aS,4R,5S,6aR)-5-methyl-4-[(oxan-4-ylamino)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one.

Molecular Properties

Compound Name(3aS,4R,5S,6aR)-5-methyl-4-[(oxan-4-ylamino)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one
PubChem CID146118425
Molecular FormulaC22H29F3N2O2
Molecular Weight410.48 g/mol
Exact Mass410.22
IUPAC Name(3aS,4R,5S,6aR)-5-methyl-4-[(oxan-4-ylamino)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one
SMILESC[C@H]1C[C@@H]2[C@@H](CC(=O)N2Cc2ccc(C(F)(F)F)cc2)[C@@H]1CNC1CCOCC1
InChIInChI=1S/C22H29F3N2O2/c1-14-10-20-18(19(14)12-26-17-6-8-29-9-7-17)11-21(28)27(20)13-15-2-4-16(5-3-15)22(23,24)25/h2-5,14,17-20,26H,6-13H2,1H3/t14-,18-,19+,20+/m0/s1
InChIKeyKYOWVXVFKKFFRH-VVHHDAOASA-N
XLogP3.85
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,4R,5S,6aR)-5-methyl-4-[(oxan-4-ylamino)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one with MolForge

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Related Compounds

3-methyl-2-phenyl-N-{(3aS*,4S*,6aR*)-2-[3-(trifluoromethyl)benzyl]octahydrocyclopenta[c]pyrrol-4-yl}butanamide
CID 66590937
N-[(3aR,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide
CID 46213303
3-methyl-2-phenyl-N-{(3aR,4S,6aS)-2-[4-(trifluoromethyl)benzyl]octahydrocyclopenta[c]pyrrol-4-yl}butanamide
CID 54673857
N-[(3aS,4R,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide
CID 54674171
N-[(3aS,4S,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide
CID 66590240
N-[(3aS,4R,6aR)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide
CID 66590306
N-[(3aR,4S,6aS)-2-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-phenylbutanamide
CID 66590651
3-methyl-2-phenyl-N-[2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]butanamide
CID 66590936
3-methyl-2-phenyl-N-{(3aR,4S,6aS)-2-[2-(trifluoromethyl)benzyl]octahydrocyclopenta[c]pyrrol-4-yl}butanamide
CID 66590944
2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl)-N-benzyl-N-(trifluoromethyl)acetamide
CID 67415435
3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl)-N-benzyl-N-(trifluoromethyl)propanamide
CID 68573545
(2S)-1-methyl-3'-(oxan-4-ylamino)-7-[2-(trifluoromethyl)phenyl]spiro[1,5,8,8a-tetrahydroindolizine-2,1'-cyclopentane]-3-one
CID 70889116

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5S,6aR)-5-methyl-4-[(oxan-4-ylamino)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one?
The IUPAC name of (3aS,4R,5S,6aR)-5-methyl-4-[(oxan-4-ylamino)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one (CID 146118425) is (3aS,4R,5S,6aR)-5-methyl-4-[(oxan-4-ylamino)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one.
What is the SMILES notation for (3aS,4R,5S,6aR)-5-methyl-4-[(oxan-4-ylamino)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one?
The canonical SMILES for (3aS,4R,5S,6aR)-5-methyl-4-[(oxan-4-ylamino)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one is C[C@H]1C[C@@H]2[C@@H](CC(=O)N2Cc2ccc(C(F)(F)F)cc2)[C@@H]1CNC1CCOCC1.
What is the InChIKey of (3aS,4R,5S,6aR)-5-methyl-4-[(oxan-4-ylamino)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one?
The InChIKey is KYOWVXVFKKFFRH-VVHHDAOASA-N. The full InChI is InChI=1S/C22H29F3N2O2/c1-14-10-20-18(19(14)12-26-17-6-8-29-9-7-17)11-21(28)27(20)13-15-2-4-16(5-3-15)22(23,24)25/h2-5,14,17-20,26H,6-13H2,1H3/t14-,18-,19+,20+/m0/s1.
What are the key properties of (3aS,4R,5S,6aR)-5-methyl-4-[(oxan-4-ylamino)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one?
(3aS,4R,5S,6aR)-5-methyl-4-[(oxan-4-ylamino)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one has a molecular weight of 410.48 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5S,6aR)-5-methyl-4-[(oxan-4-ylamino)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one is sourced from PubChem (CID 146118425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).