(2S)-N-[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]piperidine-2-carboxamide

C21H28F3N3O — CID 54674309

IUPAC(2S)-N-[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]piperidine-2-carboxamide
SMILESO=C(N[C@@H]1CC[C@H]2CN(Cc3ccc(C(F)(F)F)cc3)C[C@H]21)[C@@H]1CCCCN1
InChIInChI=1S/C21H28F3N3O/c22-21(23,24)16-7-4-14(5-8-16)11-27-12-15-6-9-18(17(15)13-27)26-20(28)19-3-1-2-10-25-19/h4-5,7-8,15,17-19,25H,1-3,6,9-13H2,(H,26,28)/t15-,17+,18+,19-/m0/s1
InChIKeyXBKSTLUJFXKPCT-AITUJVMLSA-N
MW395.47 g/mol
LogP3.17
Rot. Bonds4

About (2S)-N-[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]piperidine-2-carboxamide

(2S)-N-[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]piperidine-2-carboxamide (PubChem CID 54674309) has the molecular formula C21H28F3N3O and a molecular weight of 395.47 g/mol. Its IUPAC name is (2S)-N-[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]piperidine-2-carboxamide
PubChem CID54674309
Molecular FormulaC21H28F3N3O
Molecular Weight395.47 g/mol
Exact Mass395.22
IUPAC Name(2S)-N-[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]piperidine-2-carboxamide
SMILESO=C(N[C@@H]1CC[C@H]2CN(Cc3ccc(C(F)(F)F)cc3)C[C@H]21)[C@@H]1CCCCN1
InChIInChI=1S/C21H28F3N3O/c22-21(23,24)16-7-4-14(5-8-16)11-27-12-15-6-9-18(17(15)13-27)26-20(28)19-3-1-2-10-25-19/h4-5,7-8,15,17-19,25H,1-3,6,9-13H2,(H,26,28)/t15-,17+,18+,19-/m0/s1
InChIKeyXBKSTLUJFXKPCT-AITUJVMLSA-N
XLogP3.17
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-N-[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]piperidine-2-carboxamide with MolForge

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Related Compounds

2,2-dicyclohexyl-N-{(3aS,4S,6aR)-2-[3-(trifluoromethyl)benzyl]octahydrocyclopenta[c]pyrrol-4-yl}acetamide
CID 46213054
N-[(3aS,4S,6aR)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide
CID 46213110
2,2-diphenyl-N-{(3aS*,4S*,6aR*)-2-[3-(trifluoromethyl)benzyl]octahydrocyclopenta[c]pyrrol-4-yl}acetamide
CID 46213687
2-propyl-N-{(3aS*,4S*,6aR*)-2-[3-(trifluoromethyl)benzyl]octahydrocyclopenta[c]pyrrol-4-yl}pentanamide
CID 66590416
N-[(3aS,4S,6aR)-2-[(3-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide
CID 66590677
3-methyl-2-phenyl-N-{(3aS*,4S*,6aR*)-2-[3-(trifluoromethyl)benzyl]octahydrocyclopenta[c]pyrrol-4-yl}butanamide
CID 66590937
N-{(3aS*,4S*,6aR*)-2-[3-(trifluoromethyl)benzyl]octahydrocyclopenta[c]pyrrol-4-yl}cycloheptanecarboxamide
CID 68413901
1-amino-N-{[1-(2-fluorobenzyl)piperidin-3-yl]methyl}cyclopentanecarboxamide
CID 56709790
N-[(3aS,4S,6aR)-2-[(2-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide
CID 46213055
N-{(3aS*,4S*,6aR*)-2-[3-(trifluoromethyl)benzyl]octahydrocyclopenta[c]pyrrol-4-yl}cyclopentanecarboxamide
CID 46213688
2,2-dicyclohexyl-N-{(3aR,4R,6aS)-2-[3-(trifluoromethyl)benzyl]octahydrocyclopenta[c]pyrrol-4-yl}acetamide
CID 54674169
N-[(3aS,4S,6aR)-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide
CID 66590183

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]piperidine-2-carboxamide?
The IUPAC name of (2S)-N-[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]piperidine-2-carboxamide (CID 54674309) is (2S)-N-[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]piperidine-2-carboxamide is O=C(N[C@@H]1CC[C@H]2CN(Cc3ccc(C(F)(F)F)cc3)C[C@H]21)[C@@H]1CCCCN1.
What is the InChIKey of (2S)-N-[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]piperidine-2-carboxamide?
The InChIKey is XBKSTLUJFXKPCT-AITUJVMLSA-N. The full InChI is InChI=1S/C21H28F3N3O/c22-21(23,24)16-7-4-14(5-8-16)11-27-12-15-6-9-18(17(15)13-27)26-20(28)19-3-1-2-10-25-19/h4-5,7-8,15,17-19,25H,1-3,6,9-13H2,(H,26,28)/t15-,17+,18+,19-/m0/s1.
What are the key properties of (2S)-N-[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]piperidine-2-carboxamide?
(2S)-N-[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]piperidine-2-carboxamide has a molecular weight of 395.47 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3aS,4R,6aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]piperidine-2-carboxamide is sourced from PubChem (CID 54674309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).