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

C18H21F3N6O — CID 137176836

IUPAC(E)-3-[[(1S,4R)-4-amino-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESN#CC1C[C@H](N)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H21F3N6O/c19-18(20,21)11-1-4-13(5-2-11)27-16(24)14(17(25)28)9-26-15-6-3-12(23)7-10(15)8-22/h1-2,4-5,9-10,12,15,26H,3,6-7,23H2,(H2,24,27)(H2,25,28)/b14-9+/t10?,12-,15+/m1/s1
InChIKeyPCSWTWZALQPZKH-PVYVHPLUSA-N
MW394.40 g/mol
LogP1.67
Rot. Bonds5

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

(E)-3-[[(1S,4R)-4-amino-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide (PubChem CID 137176836) has the molecular formula C18H21F3N6O and a molecular weight of 394.40 g/mol. Its IUPAC name is (E)-3-[[(1S,4R)-4-amino-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[(1S,4R)-4-amino-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
PubChem CID137176836
Molecular FormulaC18H21F3N6O
Molecular Weight394.40 g/mol
Exact Mass394.17
IUPAC Name(E)-3-[[(1S,4R)-4-amino-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESN#CC1C[C@H](N)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H21F3N6O/c19-18(20,21)11-1-4-13(5-2-11)27-16(24)14(17(25)28)9-26-15-6-3-12(23)7-10(15)8-22/h1-2,4-5,9-10,12,15,26H,3,6-7,23H2,(H2,24,27)(H2,25,28)/b14-9+/t10?,12-,15+/m1/s1
InChIKeyPCSWTWZALQPZKH-PVYVHPLUSA-N
XLogP1.67
TPSA143.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 51.67
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[[(1S,4R)-4-amino-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[(1S,4R)-4-amino-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide (CID 137176836) is (E)-3-[[(1S,4R)-4-amino-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[(1S,4R)-4-amino-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[(1S,4R)-4-amino-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide is N#CC1C[C@H](N)CC[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,4R)-4-amino-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide?
The InChIKey is PCSWTWZALQPZKH-PVYVHPLUSA-N. The full InChI is InChI=1S/C18H21F3N6O/c19-18(20,21)11-1-4-13(5-2-11)27-16(24)14(17(25)28)9-26-15-6-3-12(23)7-10(15)8-22/h1-2,4-5,9-10,12,15,26H,3,6-7,23H2,(H2,24,27)(H2,25,28)/b14-9+/t10?,12-,15+/m1/s1.
What are the key properties of (E)-3-[[(1S,4R)-4-amino-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide?
(E)-3-[[(1S,4R)-4-amino-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide has a molecular weight of 394.40 g/mol, XLogP of 1.67, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[(1S,4R)-4-amino-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137176836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).