trans-(1S,3R)-3-(benzylamino)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide

C25H28F6N2O — CID 11397616

IUPACtrans-(1S,3R)-3-(benzylamino)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide
SMILESCC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NCc2ccccc2)C1
InChIInChI=1S/C25H28F6N2O/c1-16(2)23(9-8-21(13-23)32-14-17-6-4-3-5-7-17)22(34)33-15-18-10-19(24(26,27)28)12-20(11-18)25(29,30)31/h3-7,10-12,16,21,32H,8-9,13-15H2,1-2H3,(H,33,34)/t21-,23+/m1/s1
InChIKeyXOXUVAJFNVIHLG-GGAORHGYSA-N
MW486.50 g/mol
LogP6.33
Rot. Bonds7

About trans-(1S,3R)-3-(benzylamino)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide

trans-(1S,3R)-3-(benzylamino)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide (PubChem CID 11397616) has the molecular formula C25H28F6N2O and a molecular weight of 486.50 g/mol. Its IUPAC name is trans-(1S,3R)-3-(benzylamino)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3R)-3-(benzylamino)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide
PubChem CID11397616
Molecular FormulaC25H28F6N2O
Molecular Weight486.50 g/mol
Exact Mass486.21
IUPAC Nametrans-(1S,3R)-3-(benzylamino)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide
SMILESCC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NCc2ccccc2)C1
InChIInChI=1S/C25H28F6N2O/c1-16(2)23(9-8-21(13-23)32-14-17-6-4-3-5-7-17)22(34)33-15-18-10-19(24(26,27)28)12-20(11-18)25(29,30)31/h3-7,10-12,16,21,32H,8-9,13-15H2,1-2H3,(H,33,34)/t21-,23+/m1/s1
InChIKeyXOXUVAJFNVIHLG-GGAORHGYSA-N
XLogP6.33
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.50
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-(benzylamino)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,3R)-3-(benzylamino)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide (CID 11397616) is trans-(1S,3R)-3-(benzylamino)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,3R)-3-(benzylamino)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,3R)-3-(benzylamino)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide is CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NCc2ccccc2)C1.
What is the InChIKey of trans-(1S,3R)-3-(benzylamino)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide?
The InChIKey is XOXUVAJFNVIHLG-GGAORHGYSA-N. The full InChI is InChI=1S/C25H28F6N2O/c1-16(2)23(9-8-21(13-23)32-14-17-6-4-3-5-7-17)22(34)33-15-18-10-19(24(26,27)28)12-20(11-18)25(29,30)31/h3-7,10-12,16,21,32H,8-9,13-15H2,1-2H3,(H,33,34)/t21-,23+/m1/s1.
What are the key properties of trans-(1S,3R)-3-(benzylamino)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide?
trans-(1S,3R)-3-(benzylamino)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide has a molecular weight of 486.50 g/mol, XLogP of 6.33, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-3-(benzylamino)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 11397616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).