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

C21H25F3N6O — CID 137176747

IUPAC(E)-3-[[(1S,4R)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESN#CC1C[C@H](N2CCC2)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H25F3N6O/c22-21(23,24)14-2-4-15(5-3-14)29-19(26)17(20(27)31)12-28-18-7-6-16(10-13(18)11-25)30-8-1-9-30/h2-5,12-13,16,18,28H,1,6-10H2,(H2,26,29)(H2,27,31)/b17-12+/t13?,16-,18+/m1/s1
InChIKeyVLKYBZVAVADJGZ-AROSTDPTSA-N
MW434.47 g/mol
LogP2.42
Rot. Bonds6

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

(E)-3-[[(1S,4R)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide (PubChem CID 137176747) has the molecular formula C21H25F3N6O and a molecular weight of 434.47 g/mol. Its IUPAC name is (E)-3-[[(1S,4R)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[(1S,4R)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
PubChem CID137176747
Molecular FormulaC21H25F3N6O
Molecular Weight434.47 g/mol
Exact Mass434.20
IUPAC Name(E)-3-[[(1S,4R)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESN#CC1C[C@H](N2CCC2)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H25F3N6O/c22-21(23,24)14-2-4-15(5-3-14)29-19(26)17(20(27)31)12-28-18-7-6-16(10-13(18)11-25)30-8-1-9-30/h2-5,12-13,16,18,28H,1,6-10H2,(H2,26,29)(H2,27,31)/b17-12+/t13?,16-,18+/m1/s1
InChIKeyVLKYBZVAVADJGZ-AROSTDPTSA-N
XLogP2.42
TPSA120.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 52.42
H-Bond Donors ≤ 53
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-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[(1S,4R)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide (CID 137176747) is (E)-3-[[(1S,4R)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[(1S,4R)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[(1S,4R)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide is N#CC1C[C@H](N2CCC2)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-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide?
The InChIKey is VLKYBZVAVADJGZ-AROSTDPTSA-N. The full InChI is InChI=1S/C21H25F3N6O/c22-21(23,24)14-2-4-15(5-3-14)29-19(26)17(20(27)31)12-28-18-7-6-16(10-13(18)11-25)30-8-1-9-30/h2-5,12-13,16,18,28H,1,6-10H2,(H2,26,29)(H2,27,31)/b17-12+/t13?,16-,18+/m1/s1.
What are the key properties of (E)-3-[[(1S,4R)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide?
(E)-3-[[(1S,4R)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide has a molecular weight of 434.47 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[(1S,4R)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137176747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).