trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide

C25H34F6N2O2 — CID 44593563

IUPACtrans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide
SMILESCCC1COCCC1N[C@@H]1CC[C@@](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C(C)C)C1
InChIInChI=1S/C25H34F6N2O2/c1-4-17-14-35-8-6-21(17)33-20-5-7-23(12-20,15(2)3)22(34)32-13-16-9-18(24(26,27)28)11-19(10-16)25(29,30)31/h9-11,15,17,20-21,33H,4-8,12-14H2,1-3H3,(H,32,34)/t17?,20-,21?,23+/m1/s1
InChIKeyGWYSPLBUEQXDCT-LIIWEDMYSA-N
MW508.55 g/mol
LogP5.94
Rot. Bonds7

About trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide

trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide (PubChem CID 44593563) has the molecular formula C25H34F6N2O2 and a molecular weight of 508.55 g/mol. Its IUPAC name is trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide
PubChem CID44593563
Molecular FormulaC25H34F6N2O2
Molecular Weight508.55 g/mol
Exact Mass508.25
IUPAC Nametrans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide
SMILESCCC1COCCC1N[C@@H]1CC[C@@](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C(C)C)C1
InChIInChI=1S/C25H34F6N2O2/c1-4-17-14-35-8-6-21(17)33-20-5-7-23(12-20,15(2)3)22(34)32-13-16-9-18(24(26,27)28)11-19(10-16)25(29,30)31/h9-11,15,17,20-21,33H,4-8,12-14H2,1-3H3,(H,32,34)/t17?,20-,21?,23+/m1/s1
InChIKeyGWYSPLBUEQXDCT-LIIWEDMYSA-N
XLogP5.94
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.55
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide (CID 44593563) is trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide is CCC1COCCC1N[C@@H]1CC[C@@](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C(C)C)C1.
What is the InChIKey of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide?
The InChIKey is GWYSPLBUEQXDCT-LIIWEDMYSA-N. The full InChI is InChI=1S/C25H34F6N2O2/c1-4-17-14-35-8-6-21(17)33-20-5-7-23(12-20,15(2)3)22(34)32-13-16-9-18(24(26,27)28)11-19(10-16)25(29,30)31/h9-11,15,17,20-21,33H,4-8,12-14H2,1-3H3,(H,32,34)/t17?,20-,21?,23+/m1/s1.
What are the key properties of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide?
trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide has a molecular weight of 508.55 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 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]-3-[(3-ethyloxan-4-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 44593563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).