(E)-3-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide

C19H25F3N4O3 — CID 137176896

IUPAC(E)-3-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESCC1(O)CCC(N/C=C(C(N)=O)\C(N)=N\c2ccc(C(O)C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H25F3N4O3/c1-18(29)8-6-12(7-9-18)25-10-14(17(24)28)16(23)26-13-4-2-11(3-5-13)15(27)19(20,21)22/h2-5,10,12,15,25,27,29H,6-9H2,1H3,(H2,23,26)(H2,24,28)/b14-10+
InChIKeyLPGIYVIRJOSTJA-GXDHUFHOSA-N
MW414.43 g/mol
LogP1.92
Rot. Bonds6

About (E)-3-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide

(E)-3-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide (PubChem CID 137176896) has the molecular formula C19H25F3N4O3 and a molecular weight of 414.43 g/mol. Its IUPAC name is (E)-3-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide
PubChem CID137176896
Molecular FormulaC19H25F3N4O3
Molecular Weight414.43 g/mol
Exact Mass414.19
IUPAC Name(E)-3-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESCC1(O)CCC(N/C=C(C(N)=O)\C(N)=N\c2ccc(C(O)C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H25F3N4O3/c1-18(29)8-6-12(7-9-18)25-10-14(17(24)28)16(23)26-13-4-2-11(3-5-13)15(27)19(20,21)22/h2-5,10,12,15,25,27,29H,6-9H2,1H3,(H2,23,26)(H2,24,28)/b14-10+
InChIKeyLPGIYVIRJOSTJA-GXDHUFHOSA-N
XLogP1.92
TPSA133.96 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 51.92
H-Bond Donors ≤ 55
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

2-methylidene-5-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]imino-1H-pyrazol-2-ium-4-carboxamide
CID 137147179
(E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176692
(E)-3-[[(1S,2S,4R)-4-(3,3-dimethylazetidin-1-yl)-2-methylcyclohexyl]amino]-2-[N'-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]carbamimidoyl]prop-2-enamide
CID 137176727
(E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176729
(E)-3-[(2-cyanocyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176738
(E)-3-[[2-cyano-4-(3,3-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176822
(E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(1,1,1-trifluoropropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176846
(E)-2-[N'-[3-fluoro-4-(trifluoromethyl)phenyl]carbamimidoyl]-3-[(4-hydroxycyclohexyl)amino]prop-2-enamide
CID 137176872
(E)-2-[N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]carbamimidoyl]-3-(oxan-3-ylamino)prop-2-enamide
CID 137208731
(E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137208747
4-(cyclohexylamino)-N'-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137281911
4-(cyclopentylamino)-2-oxo-N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 137282058

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide (CID 137176896) is (E)-3-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide is CC1(O)CCC(N/C=C(C(N)=O)\C(N)=N\c2ccc(C(O)C(F)(F)F)cc2)CC1.
What is the InChIKey of (E)-3-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide?
The InChIKey is LPGIYVIRJOSTJA-GXDHUFHOSA-N. The full InChI is InChI=1S/C19H25F3N4O3/c1-18(29)8-6-12(7-9-18)25-10-14(17(24)28)16(23)26-13-4-2-11(3-5-13)15(27)19(20,21)22/h2-5,10,12,15,25,27,29H,6-9H2,1H3,(H2,23,26)(H2,24,28)/b14-10+.
What are the key properties of (E)-3-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide?
(E)-3-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide has a molecular weight of 414.43 g/mol, XLogP of 1.92, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(4-hydroxy-4-methylcyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137176896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).