(E)-3-[[(1S,4R)-2-cyano-4-(3-hydroxy-3-methylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide

C22H27F3N6O2 — CID 137176833

IUPAC(E)-3-[[(1S,4R)-2-cyano-4-(3-hydroxy-3-methylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESCC1(O)CN([C@@H]2CC[C@H](N/C=C(C(N)=O)\C(N)=N\c3ccc(C(F)(F)F)cc3)C(C#N)C2)C1
InChIInChI=1S/C22H27F3N6O2/c1-21(33)11-31(12-21)16-6-7-18(13(8-16)9-26)29-10-17(20(28)32)19(27)30-15-4-2-14(3-5-15)22(23,24)25/h2-5,10,13,16,18,29,33H,6-8,11-12H2,1H3,(H2,27,30)(H2,28,32)/b17-10+/t13?,16-,18+/m1/s1
InChIKeyQFJPKRLUFXVVRT-UPILOCHMSA-N
MW464.49 g/mol
LogP1.78
Rot. Bonds6

About (E)-3-[[(1S,4R)-2-cyano-4-(3-hydroxy-3-methylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide

(E)-3-[[(1S,4R)-2-cyano-4-(3-hydroxy-3-methylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide (PubChem CID 137176833) has the molecular formula C22H27F3N6O2 and a molecular weight of 464.49 g/mol. Its IUPAC name is (E)-3-[[(1S,4R)-2-cyano-4-(3-hydroxy-3-methylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[(1S,4R)-2-cyano-4-(3-hydroxy-3-methylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
PubChem CID137176833
Molecular FormulaC22H27F3N6O2
Molecular Weight464.49 g/mol
Exact Mass464.21
IUPAC Name(E)-3-[[(1S,4R)-2-cyano-4-(3-hydroxy-3-methylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESCC1(O)CN([C@@H]2CC[C@H](N/C=C(C(N)=O)\C(N)=N\c3ccc(C(F)(F)F)cc3)C(C#N)C2)C1
InChIInChI=1S/C22H27F3N6O2/c1-21(33)11-31(12-21)16-6-7-18(13(8-16)9-26)29-10-17(20(28)32)19(27)30-15-4-2-14(3-5-15)22(23,24)25/h2-5,10,13,16,18,29,33H,6-8,11-12H2,1H3,(H2,27,30)(H2,28,32)/b17-10+/t13?,16-,18+/m1/s1
InChIKeyQFJPKRLUFXVVRT-UPILOCHMSA-N
XLogP1.78
TPSA140.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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)-2-cyano-4-(3-hydroxy-3-methylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[(1S,4R)-2-cyano-4-(3-hydroxy-3-methylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide (CID 137176833) is (E)-3-[[(1S,4R)-2-cyano-4-(3-hydroxy-3-methylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[(1S,4R)-2-cyano-4-(3-hydroxy-3-methylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[(1S,4R)-2-cyano-4-(3-hydroxy-3-methylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide is CC1(O)CN([C@@H]2CC[C@H](N/C=C(C(N)=O)\C(N)=N\c3ccc(C(F)(F)F)cc3)C(C#N)C2)C1.
What is the InChIKey of (E)-3-[[(1S,4R)-2-cyano-4-(3-hydroxy-3-methylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide?
The InChIKey is QFJPKRLUFXVVRT-UPILOCHMSA-N. The full InChI is InChI=1S/C22H27F3N6O2/c1-21(33)11-31(12-21)16-6-7-18(13(8-16)9-26)29-10-17(20(28)32)19(27)30-15-4-2-14(3-5-15)22(23,24)25/h2-5,10,13,16,18,29,33H,6-8,11-12H2,1H3,(H2,27,30)(H2,28,32)/b17-10+/t13?,16-,18+/m1/s1.
What are the key properties of (E)-3-[[(1S,4R)-2-cyano-4-(3-hydroxy-3-methylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide?
(E)-3-[[(1S,4R)-2-cyano-4-(3-hydroxy-3-methylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide has a molecular weight of 464.49 g/mol, XLogP of 1.78, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[(1S,4R)-2-cyano-4-(3-hydroxy-3-methylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137176833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).