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

C21H29F3N2O — CID 66590443

IUPACN-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)N[C@H]1CC[C@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@H]21
InChIInChI=1S/C21H29F3N2O/c1-3-15(4-2)20(27)25-19-9-8-16-12-26(13-18(16)19)11-14-6-5-7-17(10-14)21(22,23)24/h5-7,10,15-16,18-19H,3-4,8-9,11-13H2,1-2H3,(H,25,27)/t16-,18+,19-/m0/s1
InChIKeyTYYNTQQWXJQRLB-UHOSZYNNSA-N
MW382.47 g/mol
LogP4.47
Rot. Bonds6

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

N-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-ethylbutanamide (PubChem CID 66590443) has the molecular formula C21H29F3N2O and a molecular weight of 382.47 g/mol. Its IUPAC name is N-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-ethylbutanamide
PubChem CID66590443
Molecular FormulaC21H29F3N2O
Molecular Weight382.47 g/mol
Exact Mass382.22
IUPAC NameN-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)N[C@H]1CC[C@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@H]21
InChIInChI=1S/C21H29F3N2O/c1-3-15(4-2)20(27)25-19-9-8-16-12-26(13-18(16)19)11-14-6-5-7-17(10-14)21(22,23)24/h5-7,10,15-16,18-19H,3-4,8-9,11-13H2,1-2H3,(H,25,27)/t16-,18+,19-/m0/s1
InChIKeyTYYNTQQWXJQRLB-UHOSZYNNSA-N
XLogP4.47
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-ethylbutanamide?
The IUPAC name of N-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-ethylbutanamide (CID 66590443) is N-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-ethylbutanamide.
What is the SMILES notation for N-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-ethylbutanamide?
The canonical SMILES for N-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-ethylbutanamide is CCC(CC)C(=O)N[C@H]1CC[C@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@H]21.
What is the InChIKey of N-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-ethylbutanamide?
The InChIKey is TYYNTQQWXJQRLB-UHOSZYNNSA-N. The full InChI is InChI=1S/C21H29F3N2O/c1-3-15(4-2)20(27)25-19-9-8-16-12-26(13-18(16)19)11-14-6-5-7-17(10-14)21(22,23)24/h5-7,10,15-16,18-19H,3-4,8-9,11-13H2,1-2H3,(H,25,27)/t16-,18+,19-/m0/s1.
What are the key properties of N-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-ethylbutanamide?
N-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-ethylbutanamide has a molecular weight of 382.47 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4S,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-ethylbutanamide is sourced from PubChem (CID 66590443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).