(E)-3-[[(1S,2S)-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide

C18H23F3N4O — CID 137176779

IUPAC(E)-3-[[(1S,2S)-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESC[C@H]1CCCC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H23F3N4O/c1-11-4-2-3-5-15(11)24-10-14(17(23)26)16(22)25-13-8-6-12(7-9-13)18(19,20)21/h6-11,15,24H,2-5H2,1H3,(H2,22,25)(H2,23,26)/b14-10+/t11-,15-/m0/s1
InChIKeyQPDXRNXMWZIXFW-ZYBSRVEDSA-N
MW368.40 g/mol
LogP3.23
Rot. Bonds5

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

(E)-3-[[(1S,2S)-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide (PubChem CID 137176779) has the molecular formula C18H23F3N4O and a molecular weight of 368.40 g/mol. Its IUPAC name is (E)-3-[[(1S,2S)-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[(1S,2S)-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
PubChem CID137176779
Molecular FormulaC18H23F3N4O
Molecular Weight368.40 g/mol
Exact Mass368.18
IUPAC Name(E)-3-[[(1S,2S)-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESC[C@H]1CCCC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H23F3N4O/c1-11-4-2-3-5-15(11)24-10-14(17(23)26)16(22)25-13-8-6-12(7-9-13)18(19,20)21/h6-11,15,24H,2-5H2,1H3,(H2,22,25)(H2,23,26)/b14-10+/t11-,15-/m0/s1
InChIKeyQPDXRNXMWZIXFW-ZYBSRVEDSA-N
XLogP3.23
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[[(1S,2S)-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[(1S,2S)-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide (CID 137176779) is (E)-3-[[(1S,2S)-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[(1S,2S)-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[(1S,2S)-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide is C[C@H]1CCCC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-3-[[(1S,2S)-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide?
The InChIKey is QPDXRNXMWZIXFW-ZYBSRVEDSA-N. The full InChI is InChI=1S/C18H23F3N4O/c1-11-4-2-3-5-15(11)24-10-14(17(23)26)16(22)25-13-8-6-12(7-9-13)18(19,20)21/h6-11,15,24H,2-5H2,1H3,(H2,22,25)(H2,23,26)/b14-10+/t11-,15-/m0/s1.
What are the key properties of (E)-3-[[(1S,2S)-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide?
(E)-3-[[(1S,2S)-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide has a molecular weight of 368.40 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[(1S,2S)-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137176779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).