acetylene;cis-(1S,3R)-3-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide;propane

C20H26F6N2O — CID 143080625

IUPACacetylene;cis-(1S,3R)-3-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide;propane
SMILESC#C.CCC.N[C@@H]1CC[C@H](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C15H16F6N2O.C3H8.C2H2/c16-14(17,18)10-3-8(4-11(6-10)15(19,20)21)7-23-13(24)9-1-2-12(22)5-9;1-3-2;1-2/h3-4,6,9,12H,1-2,5,7,22H2,(H,23,24);3H2,1-2H3;1-2H/t9-,12+;;/m0../s1
InChIKeyCVEHIJMIUADTQD-FAJLARSSSA-N
MW424.43 g/mol
LogP5.13
Rot. Bonds3

About acetylene;cis-(1S,3R)-3-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide;propane

acetylene;cis-(1S,3R)-3-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide;propane (PubChem CID 143080625) has the molecular formula C20H26F6N2O and a molecular weight of 424.43 g/mol. Its IUPAC name is acetylene;cis-(1S,3R)-3-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide;propane.

Molecular Properties

Compound Nameacetylene;cis-(1S,3R)-3-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide;propane
PubChem CID143080625
Molecular FormulaC20H26F6N2O
Molecular Weight424.43 g/mol
Exact Mass424.19
IUPAC Nameacetylene;cis-(1S,3R)-3-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide;propane
SMILESC#C.CCC.N[C@@H]1CC[C@H](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C15H16F6N2O.C3H8.C2H2/c16-14(17,18)10-3-8(4-11(6-10)15(19,20)21)7-23-13(24)9-1-2-12(22)5-9;1-3-2;1-2/h3-4,6,9,12H,1-2,5,7,22H2,(H,23,24);3H2,1-2H3;1-2H/t9-,12+;;/m0../s1
InChIKeyCVEHIJMIUADTQD-FAJLARSSSA-N
XLogP5.13
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.43
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

acetylene;cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylamino)cyclopentane-1-carboxamide;propane
CID 142976775
(1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(oxan-4-ylamino)cyclopentane-1-carboxamide
CID 142976792
cis-(1S,3R)-3-amino-N-[2-[3-(trifluoromethyl)phenyl]ethyl]cyclopentane-1-carboxamide
CID 56918619
3-amino-N-[[2-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide
CID 66010679
3-amino-N-[(4-methylphenyl)methyl]cyclopentane-1-carboxamide
CID 66033053
3-amino-N-[(3,4-difluorophenyl)methyl]cyclopentane-1-carboxamide
CID 66009834
3-amino-N-[(4-fluoro-3-methylphenyl)methyl]cyclopentane-1-carboxamide
CID 119698450
3-amino-N-[[2-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119705493
3-amino-N-[(4-fluorophenyl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119675799
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methylidenecyclopentane-1-carboxamide
CID 59888732
3-amino-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119712572
3-amino-N-[(4,6-dimethylpyrimidin-2-yl)methyl]cyclopentane-1-carboxamide
CID 156609240

Frequently Asked Questions

What is the IUPAC name of acetylene;cis-(1S,3R)-3-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide;propane?
The IUPAC name of acetylene;cis-(1S,3R)-3-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide;propane (CID 143080625) is acetylene;cis-(1S,3R)-3-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide;propane.
What is the SMILES notation for acetylene;cis-(1S,3R)-3-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide;propane?
The canonical SMILES for acetylene;cis-(1S,3R)-3-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide;propane is C#C.CCC.N[C@@H]1CC[C@H](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of acetylene;cis-(1S,3R)-3-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide;propane?
The InChIKey is CVEHIJMIUADTQD-FAJLARSSSA-N. The full InChI is InChI=1S/C15H16F6N2O.C3H8.C2H2/c16-14(17,18)10-3-8(4-11(6-10)15(19,20)21)7-23-13(24)9-1-2-12(22)5-9;1-3-2;1-2/h3-4,6,9,12H,1-2,5,7,22H2,(H,23,24);3H2,1-2H3;1-2H/t9-,12+;;/m0../s1.
What are the key properties of acetylene;cis-(1S,3R)-3-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide;propane?
acetylene;cis-(1S,3R)-3-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide;propane has a molecular weight of 424.43 g/mol, XLogP of 5.13, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;cis-(1S,3R)-3-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide;propane is sourced from PubChem (CID 143080625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).