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

C20H28FN3O — CID 54674310

IUPAC(2S)-N-[(3aS,4R,6aR)-2-[(4-fluorophenyl)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(F)cc3)C[C@H]21)[C@@H]1CCCCN1
InChIInChI=1S/C20H28FN3O/c21-16-7-4-14(5-8-16)11-24-12-15-6-9-18(17(15)13-24)23-20(25)19-3-1-2-10-22-19/h4-5,7-8,15,17-19,22H,1-3,6,9-13H2,(H,23,25)/t15-,17+,18+,19-/m0/s1
InChIKeyPJQNPTHRIJPDSO-AITUJVMLSA-N
MW345.46 g/mol
LogP2.29
Rot. Bonds4

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

(2S)-N-[(3aS,4R,6aR)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]piperidine-2-carboxamide (PubChem CID 54674310) has the molecular formula C20H28FN3O and a molecular weight of 345.46 g/mol. Its IUPAC name is (2S)-N-[(3aS,4R,6aR)-2-[(4-fluorophenyl)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-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]piperidine-2-carboxamide
PubChem CID54674310
Molecular FormulaC20H28FN3O
Molecular Weight345.46 g/mol
Exact Mass345.22
IUPAC Name(2S)-N-[(3aS,4R,6aR)-2-[(4-fluorophenyl)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(F)cc3)C[C@H]21)[C@@H]1CCCCN1
InChIInChI=1S/C20H28FN3O/c21-16-7-4-14(5-8-16)11-24-12-15-6-9-18(17(15)13-24)23-20(25)19-3-1-2-10-22-19/h4-5,7-8,15,17-19,22H,1-3,6,9-13H2,(H,23,25)/t15-,17+,18+,19-/m0/s1
InChIKeyPJQNPTHRIJPDSO-AITUJVMLSA-N
XLogP2.29
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-N-[(3aS,4R,6aR)-2-[(4-fluorophenyl)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
N-[(3aS,4S,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-cyclopentyl-2-phenylacetamide
CID 46213365
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
N-[(1S)-3-[(3aS,6aR)-5-(cyclobutanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]cyclopentanecarboxamide
CID 49862356
N-[(1S)-3-[(3aS,6aR)-5-(cyclopentanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]cyclopentanecarboxamide
CID 49862357
N-[(1S)-3-[(3aS,6aR)-5-(cyclohexanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-(3-fluorophenyl)propyl]cyclopentanecarboxamide
CID 49862358
1-amino-N-{[1-(2-fluorobenzyl)piperidin-3-yl]methyl}cyclopentanecarboxamide
CID 56709790
(2S)-N-(4-fluoro-2,3-dihydro-1H-inden-1-yl)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 145982227

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3aS,4R,6aR)-2-[(4-fluorophenyl)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-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]piperidine-2-carboxamide (CID 54674310) is (2S)-N-[(3aS,4R,6aR)-2-[(4-fluorophenyl)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-fluorophenyl)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-fluorophenyl)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(F)cc3)C[C@H]21)[C@@H]1CCCCN1.
What is the InChIKey of (2S)-N-[(3aS,4R,6aR)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]piperidine-2-carboxamide?
The InChIKey is PJQNPTHRIJPDSO-AITUJVMLSA-N. The full InChI is InChI=1S/C20H28FN3O/c21-16-7-4-14(5-8-16)11-24-12-15-6-9-18(17(15)13-24)23-20(25)19-3-1-2-10-22-19/h4-5,7-8,15,17-19,22H,1-3,6,9-13H2,(H,23,25)/t15-,17+,18+,19-/m0/s1.
What are the key properties of (2S)-N-[(3aS,4R,6aR)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]piperidine-2-carboxamide?
(2S)-N-[(3aS,4R,6aR)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]piperidine-2-carboxamide has a molecular weight of 345.46 g/mol, XLogP of 2.29, 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-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]piperidine-2-carboxamide is sourced from PubChem (CID 54674310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).