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

C24H29F9N2O2 — CID 44573649

IUPACtrans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-[[3-(trifluoromethyl)oxan-4-yl]amino]cyclopentane-1-carboxamide
SMILESCC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCOCC2C(F)(F)F)C1
InChIInChI=1S/C24H29F9N2O2/c1-13(2)21(5-3-17(10-21)35-19-4-6-37-12-18(19)24(31,32)33)20(36)34-11-14-7-15(22(25,26)27)9-16(8-14)23(28,29)30/h7-9,13,17-19,35H,3-6,10-12H2,1-2H3,(H,34,36)/t17-,18?,19?,21+/m1/s1
InChIKeyWMVMUQCYXDEMDE-HZGZPEGRSA-N
MW548.49 g/mol
LogP6.09
Rot. Bonds6

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

trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-[[3-(trifluoromethyl)oxan-4-yl]amino]cyclopentane-1-carboxamide (PubChem CID 44573649) has the molecular formula C24H29F9N2O2 and a molecular weight of 548.49 g/mol. Its IUPAC name is trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-[[3-(trifluoromethyl)oxan-4-yl]amino]cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-[[3-(trifluoromethyl)oxan-4-yl]amino]cyclopentane-1-carboxamide
PubChem CID44573649
Molecular FormulaC24H29F9N2O2
Molecular Weight548.49 g/mol
Exact Mass548.21
IUPAC Nametrans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-[[3-(trifluoromethyl)oxan-4-yl]amino]cyclopentane-1-carboxamide
SMILESCC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCOCC2C(F)(F)F)C1
InChIInChI=1S/C24H29F9N2O2/c1-13(2)21(5-3-17(10-21)35-19-4-6-37-12-18(19)24(31,32)33)20(36)34-11-14-7-15(22(25,26)27)9-16(8-14)23(28,29)30/h7-9,13,17-19,35H,3-6,10-12H2,1-2H3,(H,34,36)/t17-,18?,19?,21+/m1/s1
InChIKeyWMVMUQCYXDEMDE-HZGZPEGRSA-N
XLogP6.09
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.49
LogP ≤ 56.09
H-Bond Donors ≤ 52
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-[[3-(trifluoromethyl)oxan-4-yl]amino]cyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-[[3-(trifluoromethyl)oxan-4-yl]amino]cyclopentane-1-carboxamide (CID 44573649) is trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-[[3-(trifluoromethyl)oxan-4-yl]amino]cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-[[3-(trifluoromethyl)oxan-4-yl]amino]cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-[[3-(trifluoromethyl)oxan-4-yl]amino]cyclopentane-1-carboxamide is CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCOCC2C(F)(F)F)C1.
What is the InChIKey of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-[[3-(trifluoromethyl)oxan-4-yl]amino]cyclopentane-1-carboxamide?
The InChIKey is WMVMUQCYXDEMDE-HZGZPEGRSA-N. The full InChI is InChI=1S/C24H29F9N2O2/c1-13(2)21(5-3-17(10-21)35-19-4-6-37-12-18(19)24(31,32)33)20(36)34-11-14-7-15(22(25,26)27)9-16(8-14)23(28,29)30/h7-9,13,17-19,35H,3-6,10-12H2,1-2H3,(H,34,36)/t17-,18?,19?,21+/m1/s1.
What are the key properties of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-[[3-(trifluoromethyl)oxan-4-yl]amino]cyclopentane-1-carboxamide?
trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-[[3-(trifluoromethyl)oxan-4-yl]amino]cyclopentane-1-carboxamide has a molecular weight of 548.49 g/mol, XLogP of 6.09, 6 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]-1-propan-2-yl-3-[[3-(trifluoromethyl)oxan-4-yl]amino]cyclopentane-1-carboxamide is sourced from PubChem (CID 44573649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).