(E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(1,1,1-trifluoropropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide

C19H25F3N4O2 — CID 137176846

IUPAC(E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(1,1,1-trifluoropropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide
SMILESCC(c1ccc(/N=C(N)/C(=C\NC2CCC(O)CC2)C(N)=O)cc1)C(F)(F)F
InChIInChI=1S/C19H25F3N4O2/c1-11(19(20,21)22)12-2-4-14(5-3-12)26-17(23)16(18(24)28)10-25-13-6-8-15(27)9-7-13/h2-5,10-11,13,15,25,27H,6-9H2,1H3,(H2,23,26)(H2,24,28)/b16-10+
InChIKeyCJTQQTQVEJSRJI-MHWRWJLKSA-N
MW398.43 g/mol
LogP2.60
Rot. Bonds6

About (E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(1,1,1-trifluoropropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide

(E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(1,1,1-trifluoropropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide (PubChem CID 137176846) has the molecular formula C19H25F3N4O2 and a molecular weight of 398.43 g/mol. Its IUPAC name is (E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(1,1,1-trifluoropropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(1,1,1-trifluoropropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide
PubChem CID137176846
Molecular FormulaC19H25F3N4O2
Molecular Weight398.43 g/mol
Exact Mass398.19
IUPAC Name(E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(1,1,1-trifluoropropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide
SMILESCC(c1ccc(/N=C(N)/C(=C\NC2CCC(O)CC2)C(N)=O)cc1)C(F)(F)F
InChIInChI=1S/C19H25F3N4O2/c1-11(19(20,21)22)12-2-4-14(5-3-12)26-17(23)16(18(24)28)10-25-13-6-8-15(27)9-7-13/h2-5,10-11,13,15,25,27H,6-9H2,1H3,(H2,23,26)(H2,24,28)/b16-10+
InChIKeyCJTQQTQVEJSRJI-MHWRWJLKSA-N
XLogP2.60
TPSA113.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(1,1,1-trifluoropropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(1,1,1-trifluoropropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide (CID 137176846) is (E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(1,1,1-trifluoropropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(1,1,1-trifluoropropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(1,1,1-trifluoropropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide is CC(c1ccc(/N=C(N)/C(=C\NC2CCC(O)CC2)C(N)=O)cc1)C(F)(F)F.
What is the InChIKey of (E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(1,1,1-trifluoropropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide?
The InChIKey is CJTQQTQVEJSRJI-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H25F3N4O2/c1-11(19(20,21)22)12-2-4-14(5-3-12)26-17(23)16(18(24)28)10-25-13-6-8-15(27)9-7-13/h2-5,10-11,13,15,25,27H,6-9H2,1H3,(H2,23,26)(H2,24,28)/b16-10+.
What are the key properties of (E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(1,1,1-trifluoropropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide?
(E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(1,1,1-trifluoropropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide has a molecular weight of 398.43 g/mol, XLogP of 2.60, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(4-hydroxycyclohexyl)amino]-2-[N'-[4-(1,1,1-trifluoropropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137176846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).