(E)-3-[[4-(cyclopropylmethoxy)cyclohexyl]amino]-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide;formonitrile

C23H30F3N5O2 — CID 144556301

IUPAC(E)-3-[[4-(cyclopropylmethoxy)cyclohexyl]amino]-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide;formonitrile
SMILESC#N.NC(=O)C(=C/NC1CCC(OCC2CC2)CC1)/C(N)=N/c1ccc(CC(F)(F)F)cc1
InChIInChI=1S/C22H29F3N4O2.CHN/c23-22(24,25)11-14-3-5-17(6-4-14)29-20(26)19(21(27)30)12-28-16-7-9-18(10-8-16)31-13-15-1-2-15;1-2/h3-6,12,15-16,18,28H,1-2,7-11,13H2,(H2,26,29)(H2,27,30);1H/b19-12+;
InChIKeyJZVFCYQFJRLKCR-NNTHFVATSA-N
MW465.52 g/mol
LogP3.62
Rot. Bonds9

About (E)-3-[[4-(cyclopropylmethoxy)cyclohexyl]amino]-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide;formonitrile

(E)-3-[[4-(cyclopropylmethoxy)cyclohexyl]amino]-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide;formonitrile (PubChem CID 144556301) has the molecular formula C23H30F3N5O2 and a molecular weight of 465.52 g/mol. Its IUPAC name is (E)-3-[[4-(cyclopropylmethoxy)cyclohexyl]amino]-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide;formonitrile.

Molecular Properties

Compound Name(E)-3-[[4-(cyclopropylmethoxy)cyclohexyl]amino]-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide;formonitrile
PubChem CID144556301
Molecular FormulaC23H30F3N5O2
Molecular Weight465.52 g/mol
Exact Mass465.24
IUPAC Name(E)-3-[[4-(cyclopropylmethoxy)cyclohexyl]amino]-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide;formonitrile
SMILESC#N.NC(=O)C(=C/NC1CCC(OCC2CC2)CC1)/C(N)=N/c1ccc(CC(F)(F)F)cc1
InChIInChI=1S/C22H29F3N4O2.CHN/c23-22(24,25)11-14-3-5-17(6-4-14)29-20(26)19(21(27)30)12-28-16-7-9-18(10-8-16)31-13-15-1-2-15;1-2/h3-6,12,15-16,18,28H,1-2,7-11,13H2,(H2,26,29)(H2,27,30);1H/b19-12+;
InChIKeyJZVFCYQFJRLKCR-NNTHFVATSA-N
XLogP3.62
TPSA126.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[(4-oxocyclohexyl)amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176648
(E)-3-(cyclohexylamino)-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176685
(E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176692
(E)-3-[[(1S)-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176700
(E)-3-(cyclohexylamino)-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176703
(E)-3-[[(1S,2S,4S)-2-cyano-4-(cyclopropylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176720
(E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176729
(E)-3-[[(1S,2S,4R)-4-(cyclopropylamino)-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176741
(E)-3-[[(1R,4S)-2-cyano-4-(cyclopropylmethoxy)cyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137176753
(E)-3-[[(1S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176754
(E)-3-[[(1S,2S,4R)-2-cyano-4-[[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176758
(E)-3-[[(1S,2S)-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176779

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[4-(cyclopropylmethoxy)cyclohexyl]amino]-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide;formonitrile?
The IUPAC name of (E)-3-[[4-(cyclopropylmethoxy)cyclohexyl]amino]-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide;formonitrile (CID 144556301) is (E)-3-[[4-(cyclopropylmethoxy)cyclohexyl]amino]-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide;formonitrile.
What is the SMILES notation for (E)-3-[[4-(cyclopropylmethoxy)cyclohexyl]amino]-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide;formonitrile?
The canonical SMILES for (E)-3-[[4-(cyclopropylmethoxy)cyclohexyl]amino]-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide;formonitrile is C#N.NC(=O)C(=C/NC1CCC(OCC2CC2)CC1)/C(N)=N/c1ccc(CC(F)(F)F)cc1.
What is the InChIKey of (E)-3-[[4-(cyclopropylmethoxy)cyclohexyl]amino]-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide;formonitrile?
The InChIKey is JZVFCYQFJRLKCR-NNTHFVATSA-N. The full InChI is InChI=1S/C22H29F3N4O2.CHN/c23-22(24,25)11-14-3-5-17(6-4-14)29-20(26)19(21(27)30)12-28-16-7-9-18(10-8-16)31-13-15-1-2-15;1-2/h3-6,12,15-16,18,28H,1-2,7-11,13H2,(H2,26,29)(H2,27,30);1H/b19-12+;.
What are the key properties of (E)-3-[[4-(cyclopropylmethoxy)cyclohexyl]amino]-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide;formonitrile?
(E)-3-[[4-(cyclopropylmethoxy)cyclohexyl]amino]-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide;formonitrile has a molecular weight of 465.52 g/mol, XLogP of 3.62, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[4-(cyclopropylmethoxy)cyclohexyl]amino]-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide;formonitrile is sourced from PubChem (CID 144556301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).