trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(4-pyridin-3-ylpiperidin-1-yl)cyclopentane-1-carboxamide

C28H33F6N3O — CID 10325032

IUPACtrans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(4-pyridin-3-ylpiperidin-1-yl)cyclopentane-1-carboxamide
SMILESCC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3cccnc3)CC2)C1
InChIInChI=1S/C28H33F6N3O/c1-18(2)26(8-5-24(15-26)37-10-6-20(7-11-37)21-4-3-9-35-17-21)25(38)36-16-19-12-22(27(29,30)31)14-23(13-19)28(32,33)34/h3-4,9,12-14,17-18,20,24H,5-8,10-11,15-16H2,1-2H3,(H,36,38)/t24-,26+/m1/s1
InChIKeyNCJKKRRMGQPBBA-RSXGOPAZSA-N
MW541.58 g/mol
LogP6.81
Rot. Bonds6

About trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(4-pyridin-3-ylpiperidin-1-yl)cyclopentane-1-carboxamide

trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(4-pyridin-3-ylpiperidin-1-yl)cyclopentane-1-carboxamide (PubChem CID 10325032) has the molecular formula C28H33F6N3O and a molecular weight of 541.58 g/mol. Its IUPAC name is trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(4-pyridin-3-ylpiperidin-1-yl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(4-pyridin-3-ylpiperidin-1-yl)cyclopentane-1-carboxamide
PubChem CID10325032
Molecular FormulaC28H33F6N3O
Molecular Weight541.58 g/mol
Exact Mass541.25
IUPAC Nametrans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(4-pyridin-3-ylpiperidin-1-yl)cyclopentane-1-carboxamide
SMILESCC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3cccnc3)CC2)C1
InChIInChI=1S/C28H33F6N3O/c1-18(2)26(8-5-24(15-26)37-10-6-20(7-11-37)21-4-3-9-35-17-21)25(38)36-16-19-12-22(27(29,30)31)14-23(13-19)28(32,33)34/h3-4,9,12-14,17-18,20,24H,5-8,10-11,15-16H2,1-2H3,(H,36,38)/t24-,26+/m1/s1
InChIKeyNCJKKRRMGQPBBA-RSXGOPAZSA-N
XLogP6.81
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.58
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(4-pyridin-3-ylpiperidin-1-yl)cyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(4-pyridin-3-ylpiperidin-1-yl)cyclopentane-1-carboxamide (CID 10325032) is trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(4-pyridin-3-ylpiperidin-1-yl)cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(4-pyridin-3-ylpiperidin-1-yl)cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(4-pyridin-3-ylpiperidin-1-yl)cyclopentane-1-carboxamide is CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3cccnc3)CC2)C1.
What is the InChIKey of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(4-pyridin-3-ylpiperidin-1-yl)cyclopentane-1-carboxamide?
The InChIKey is NCJKKRRMGQPBBA-RSXGOPAZSA-N. The full InChI is InChI=1S/C28H33F6N3O/c1-18(2)26(8-5-24(15-26)37-10-6-20(7-11-37)21-4-3-9-35-17-21)25(38)36-16-19-12-22(27(29,30)31)14-23(13-19)28(32,33)34/h3-4,9,12-14,17-18,20,24H,5-8,10-11,15-16H2,1-2H3,(H,36,38)/t24-,26+/m1/s1.
What are the key properties of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(4-pyridin-3-ylpiperidin-1-yl)cyclopentane-1-carboxamide?
trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(4-pyridin-3-ylpiperidin-1-yl)cyclopentane-1-carboxamide has a molecular weight of 541.58 g/mol, XLogP of 6.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(4-pyridin-3-ylpiperidin-1-yl)cyclopentane-1-carboxamide is sourced from PubChem (CID 10325032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).