cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-phenylpiperidin-1-yl)cyclopentane-1-carboxamide

C26H28F6N2O — CID 16720313

IUPACcis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-phenylpiperidin-1-yl)cyclopentane-1-carboxamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CC[C@@H](N2CCC(c3ccccc3)CC2)C1
InChIInChI=1S/C26H28F6N2O/c27-25(28,29)21-12-17(13-22(15-21)26(30,31)32)16-33-24(35)20-6-7-23(14-20)34-10-8-19(9-11-34)18-4-2-1-3-5-18/h1-5,12-13,15,19-20,23H,6-11,14,16H2,(H,33,35)/t20-,23+/m0/s1
InChIKeyKNQRIAFMOANTIX-NZQKXSOJSA-N
MW498.51 g/mol
LogP6.39
Rot. Bonds5

About cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-phenylpiperidin-1-yl)cyclopentane-1-carboxamide

cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-phenylpiperidin-1-yl)cyclopentane-1-carboxamide (PubChem CID 16720313) has the molecular formula C26H28F6N2O and a molecular weight of 498.51 g/mol. Its IUPAC name is cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-phenylpiperidin-1-yl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-phenylpiperidin-1-yl)cyclopentane-1-carboxamide
PubChem CID16720313
Molecular FormulaC26H28F6N2O
Molecular Weight498.51 g/mol
Exact Mass498.21
IUPAC Namecis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-phenylpiperidin-1-yl)cyclopentane-1-carboxamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CC[C@@H](N2CCC(c3ccccc3)CC2)C1
InChIInChI=1S/C26H28F6N2O/c27-25(28,29)21-12-17(13-22(15-21)26(30,31)32)16-33-24(35)20-6-7-23(14-20)34-10-8-19(9-11-34)18-4-2-1-3-5-18/h1-5,12-13,15,19-20,23H,6-11,14,16H2,(H,33,35)/t20-,23+/m0/s1
InChIKeyKNQRIAFMOANTIX-NZQKXSOJSA-N
XLogP6.39
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.51
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-phenylpiperidin-1-yl)cyclopentane-1-carboxamide?
The IUPAC name of cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-phenylpiperidin-1-yl)cyclopentane-1-carboxamide (CID 16720313) is cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-phenylpiperidin-1-yl)cyclopentane-1-carboxamide.
What is the SMILES notation for cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-phenylpiperidin-1-yl)cyclopentane-1-carboxamide?
The canonical SMILES for cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-phenylpiperidin-1-yl)cyclopentane-1-carboxamide is O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CC[C@@H](N2CCC(c3ccccc3)CC2)C1.
What is the InChIKey of cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-phenylpiperidin-1-yl)cyclopentane-1-carboxamide?
The InChIKey is KNQRIAFMOANTIX-NZQKXSOJSA-N. The full InChI is InChI=1S/C26H28F6N2O/c27-25(28,29)21-12-17(13-22(15-21)26(30,31)32)16-33-24(35)20-6-7-23(14-20)34-10-8-19(9-11-34)18-4-2-1-3-5-18/h1-5,12-13,15,19-20,23H,6-11,14,16H2,(H,33,35)/t20-,23+/m0/s1.
What are the key properties of cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-phenylpiperidin-1-yl)cyclopentane-1-carboxamide?
cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-phenylpiperidin-1-yl)cyclopentane-1-carboxamide has a molecular weight of 498.51 g/mol, XLogP of 6.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-phenylpiperidin-1-yl)cyclopentane-1-carboxamide is sourced from PubChem (CID 16720313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).