trans-(1S,3R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclopentane-1-carboxamide

C24H31F4N5O — CID 10050871

IUPACtrans-(1S,3R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclopentane-1-carboxamide
SMILESCC(C)[C@]1(C(=O)NCc2cc(F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(n3cncn3)CC2)C1
InChIInChI=1S/C24H31F4N5O/c1-16(2)23(22(34)30-13-17-9-18(24(26,27)28)11-19(25)10-17)6-3-21(12-23)32-7-4-20(5-8-32)33-15-29-14-31-33/h9-11,14-16,20-21H,3-8,12-13H2,1-2H3,(H,30,34)/t21-,23+/m1/s1
InChIKeyXMOKNLQYQSLIIY-GGAORHGYSA-N
MW481.54 g/mol
LogP4.58
Rot. Bonds6

About trans-(1S,3R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclopentane-1-carboxamide

trans-(1S,3R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclopentane-1-carboxamide (PubChem CID 10050871) has the molecular formula C24H31F4N5O and a molecular weight of 481.54 g/mol. Its IUPAC name is trans-(1S,3R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclopentane-1-carboxamide
PubChem CID10050871
Molecular FormulaC24H31F4N5O
Molecular Weight481.54 g/mol
Exact Mass481.25
IUPAC Nametrans-(1S,3R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclopentane-1-carboxamide
SMILESCC(C)[C@]1(C(=O)NCc2cc(F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(n3cncn3)CC2)C1
InChIInChI=1S/C24H31F4N5O/c1-16(2)23(22(34)30-13-17-9-18(24(26,27)28)11-19(25)10-17)6-3-21(12-23)32-7-4-20(5-8-32)33-15-29-14-31-33/h9-11,14-16,20-21H,3-8,12-13H2,1-2H3,(H,30,34)/t21-,23+/m1/s1
InChIKeyXMOKNLQYQSLIIY-GGAORHGYSA-N
XLogP4.58
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.54
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,3R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclopentane-1-carboxamide (CID 10050871) is trans-(1S,3R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,3R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,3R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclopentane-1-carboxamide is CC(C)[C@]1(C(=O)NCc2cc(F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(n3cncn3)CC2)C1.
What is the InChIKey of trans-(1S,3R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclopentane-1-carboxamide?
The InChIKey is XMOKNLQYQSLIIY-GGAORHGYSA-N. The full InChI is InChI=1S/C24H31F4N5O/c1-16(2)23(22(34)30-13-17-9-18(24(26,27)28)11-19(25)10-17)6-3-21(12-23)32-7-4-20(5-8-32)33-15-29-14-31-33/h9-11,14-16,20-21H,3-8,12-13H2,1-2H3,(H,30,34)/t21-,23+/m1/s1.
What are the key properties of trans-(1S,3R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclopentane-1-carboxamide?
trans-(1S,3R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclopentane-1-carboxamide has a molecular weight of 481.54 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclopentane-1-carboxamide is sourced from PubChem (CID 10050871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).