formonitrile;(E)-3-(oxan-3-ylamino)-2-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]prop-2-enamide

C17H20F3N5O3 — CID 144556605

IUPACformonitrile;(E)-3-(oxan-3-ylamino)-2-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]prop-2-enamide
SMILESC#N.NC(=O)C(=C/NC1CCCOC1)/C(N)=N/c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H19F3N4O3.CHN/c17-16(18,19)26-12-5-3-10(4-6-12)23-14(20)13(15(21)24)8-22-11-2-1-7-25-9-11;1-2/h3-6,8,11,22H,1-2,7,9H2,(H2,20,23)(H2,21,24);1H/b13-8+;
InChIKeyPZJHLCCALJGFEC-FNXZNAJJSA-N
MW399.37 g/mol
LogP1.85
Rot. Bonds6

About formonitrile;(E)-3-(oxan-3-ylamino)-2-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]prop-2-enamide

formonitrile;(E)-3-(oxan-3-ylamino)-2-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]prop-2-enamide (PubChem CID 144556605) has the molecular formula C17H20F3N5O3 and a molecular weight of 399.37 g/mol. Its IUPAC name is formonitrile;(E)-3-(oxan-3-ylamino)-2-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Nameformonitrile;(E)-3-(oxan-3-ylamino)-2-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]prop-2-enamide
PubChem CID144556605
Molecular FormulaC17H20F3N5O3
Molecular Weight399.37 g/mol
Exact Mass399.15
IUPAC Nameformonitrile;(E)-3-(oxan-3-ylamino)-2-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]prop-2-enamide
SMILESC#N.NC(=O)C(=C/NC1CCCOC1)/C(N)=N/c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H19F3N4O3.CHN/c17-16(18,19)26-12-5-3-10(4-6-12)23-14(20)13(15(21)24)8-22-11-2-1-7-25-9-11;1-2/h3-6,8,11,22H,1-2,7,9H2,(H2,20,23)(H2,21,24);1H/b13-8+;
InChIKeyPZJHLCCALJGFEC-FNXZNAJJSA-N
XLogP1.85
TPSA135.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

methyl 4-[[(E)-1-amino-2-carbamoyl-3-[[(3R)-oxan-3-yl]amino]prop-2-enylidene]amino]-2-bromobenzoate
CID 164542939
(E)-2-[N'-(2-fluoro-6-methoxy-4-pyridinyl)carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide;pent-1-yne
CID 156791258
1-(oxolan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 65330397
2-(oxan-3-yl)-2-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]acetic acid
CID 120547959
1-cyano-2-[4-(trifluoromethoxy)phenyl]guanidine
CID 134398637
1-(oxan-4-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 65329809
(E)-3-[[(1S,2S,4S)-2-cyano-4-[[(1R)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 144556257
N-methyl-1-(oxan-3-yl)-2-[4-(trifluoromethoxy)phenyl]ethanamine
CID 65331754
N-cyclohexyl-4-(trifluoromethoxy)benzamide
CID 53243010
[2-(cyclohexylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 7796501
N-cyclopentyl-3-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111599505
N-[4-(trifluoromethoxy)phenyl]oxolane-2-carboxamide
CID 4878412

Frequently Asked Questions

What is the IUPAC name of formonitrile;(E)-3-(oxan-3-ylamino)-2-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]prop-2-enamide?
The IUPAC name of formonitrile;(E)-3-(oxan-3-ylamino)-2-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]prop-2-enamide (CID 144556605) is formonitrile;(E)-3-(oxan-3-ylamino)-2-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]prop-2-enamide.
What is the SMILES notation for formonitrile;(E)-3-(oxan-3-ylamino)-2-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]prop-2-enamide?
The canonical SMILES for formonitrile;(E)-3-(oxan-3-ylamino)-2-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]prop-2-enamide is C#N.NC(=O)C(=C/NC1CCCOC1)/C(N)=N/c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of formonitrile;(E)-3-(oxan-3-ylamino)-2-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]prop-2-enamide?
The InChIKey is PZJHLCCALJGFEC-FNXZNAJJSA-N. The full InChI is InChI=1S/C16H19F3N4O3.CHN/c17-16(18,19)26-12-5-3-10(4-6-12)23-14(20)13(15(21)24)8-22-11-2-1-7-25-9-11;1-2/h3-6,8,11,22H,1-2,7,9H2,(H2,20,23)(H2,21,24);1H/b13-8+;.
What are the key properties of formonitrile;(E)-3-(oxan-3-ylamino)-2-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]prop-2-enamide?
formonitrile;(E)-3-(oxan-3-ylamino)-2-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]prop-2-enamide has a molecular weight of 399.37 g/mol, XLogP of 1.85, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formonitrile;(E)-3-(oxan-3-ylamino)-2-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 144556605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).