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

C29H27F5N2O — CID 90801528

IUPACN-[(3aS,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-bis(4-fluorophenyl)acetamide
SMILESO=C(N[C@H]1CC[C@@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@H]21)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C29H27F5N2O/c30-23-9-4-19(5-10-23)27(20-6-11-24(31)12-7-20)28(37)35-26-13-8-21-16-36(17-25(21)26)15-18-2-1-3-22(14-18)29(32,33)34/h1-7,9-12,14,21,25-27H,8,13,15-17H2,(H,35,37)/t21-,25-,26+/m1/s1
InChIKeyAVKCVRJFBPWNND-QGDZQMKYSA-N
MW514.54 g/mol
LogP6.14
Rot. Bonds6

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

N-[(3aS,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-bis(4-fluorophenyl)acetamide (PubChem CID 90801528) has the molecular formula C29H27F5N2O and a molecular weight of 514.54 g/mol. Its IUPAC name is N-[(3aS,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-bis(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[(3aS,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-bis(4-fluorophenyl)acetamide
PubChem CID90801528
Molecular FormulaC29H27F5N2O
Molecular Weight514.54 g/mol
Exact Mass514.20
IUPAC NameN-[(3aS,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-bis(4-fluorophenyl)acetamide
SMILESO=C(N[C@H]1CC[C@@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@H]21)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C29H27F5N2O/c30-23-9-4-19(5-10-23)27(20-6-11-24(31)12-7-20)28(37)35-26-13-8-21-16-36(17-25(21)26)15-18-2-1-3-22(14-18)29(32,33)34/h1-7,9-12,14,21,25-27H,8,13,15-17H2,(H,35,37)/t21-,25-,26+/m1/s1
InChIKeyAVKCVRJFBPWNND-QGDZQMKYSA-N
XLogP6.14
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.54
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-bis(4-fluorophenyl)acetamide?
The IUPAC name of N-[(3aS,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-bis(4-fluorophenyl)acetamide (CID 90801528) is N-[(3aS,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-bis(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[(3aS,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-bis(4-fluorophenyl)acetamide?
The canonical SMILES for N-[(3aS,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-bis(4-fluorophenyl)acetamide is O=C(N[C@H]1CC[C@@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@H]21)C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of N-[(3aS,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-bis(4-fluorophenyl)acetamide?
The InChIKey is AVKCVRJFBPWNND-QGDZQMKYSA-N. The full InChI is InChI=1S/C29H27F5N2O/c30-23-9-4-19(5-10-23)27(20-6-11-24(31)12-7-20)28(37)35-26-13-8-21-16-36(17-25(21)26)15-18-2-1-3-22(14-18)29(32,33)34/h1-7,9-12,14,21,25-27H,8,13,15-17H2,(H,35,37)/t21-,25-,26+/m1/s1.
What are the key properties of N-[(3aS,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-bis(4-fluorophenyl)acetamide?
N-[(3aS,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-bis(4-fluorophenyl)acetamide has a molecular weight of 514.54 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4S,6aS)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-bis(4-fluorophenyl)acetamide is sourced from PubChem (CID 90801528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).