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

C22H29F3N6O — CID 137176880

IUPAC(E)-3-[[(1R,4S)-2-cyano-4-(2-methylpropylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESCC(C)CN[C@H]1CC[C@@H](N/C=C(C(N)=O)\C(N)=N\c2ccc(C(F)(F)F)cc2)C(C#N)C1
InChIInChI=1S/C22H29F3N6O/c1-13(2)11-29-17-7-8-19(14(9-17)10-26)30-12-18(21(28)32)20(27)31-16-5-3-15(4-6-16)22(23,24)25/h3-6,12-14,17,19,29-30H,7-9,11H2,1-2H3,(H2,27,31)(H2,28,32)/b18-12+/t14?,17-,19+/m0/s1
InChIKeyZERKMFXHURYLII-MMKAZNRASA-N
MW450.51 g/mol
LogP2.96
Rot. Bonds8

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

(E)-3-[[(1R,4S)-2-cyano-4-(2-methylpropylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide (PubChem CID 137176880) has the molecular formula C22H29F3N6O and a molecular weight of 450.51 g/mol. Its IUPAC name is (E)-3-[[(1R,4S)-2-cyano-4-(2-methylpropylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[(1R,4S)-2-cyano-4-(2-methylpropylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
PubChem CID137176880
Molecular FormulaC22H29F3N6O
Molecular Weight450.51 g/mol
Exact Mass450.24
IUPAC Name(E)-3-[[(1R,4S)-2-cyano-4-(2-methylpropylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESCC(C)CN[C@H]1CC[C@@H](N/C=C(C(N)=O)\C(N)=N\c2ccc(C(F)(F)F)cc2)C(C#N)C1
InChIInChI=1S/C22H29F3N6O/c1-13(2)11-29-17-7-8-19(14(9-17)10-26)30-12-18(21(28)32)20(27)31-16-5-3-15(4-6-16)22(23,24)25/h3-6,12-14,17,19,29-30H,7-9,11H2,1-2H3,(H2,27,31)(H2,28,32)/b18-12+/t14?,17-,19+/m0/s1
InChIKeyZERKMFXHURYLII-MMKAZNRASA-N
XLogP2.96
TPSA129.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 52.96
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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Related Compounds

3-[2-[2-Cyano-4-[(3-methyloxetan-3-yl)methylamino]cyclohexyl]-2-methylhydrazinyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide
CID 123288791
3-Amino-2-[[2-cyano-4-(3-hydroxy-3-methylazetidin-1-yl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide
CID 123295353
3-Amino-2-[(2-methylcyclohexyl)iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide
CID 123483264
3-Amino-2-[(2-cyanocyclohexyl)iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide
CID 123516014
3-Amino-2-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
CID 123609072
1-[2-(Cyanomethyl)cyclohexyl]-2-[4-(trifluoromethyl)anilino]azet-1-ium-3-carboxamide
CID 123650103
3-Amino-2-[[4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]cyclohexyl]iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide
CID 123655141
3-Amino-2-[[1-(cyanomethyl)-4-(methylamino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
CID 123692029
3-amino-2-[[2-(2H-azirin-3-yl)-4-(cyclopropylamino)cyclohexyl]iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide
CID 123864846
1-[1-(Cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-2-(4-fluoroanilino)azet-1-ium-3-carboxamide
CID 123959816
4-amino-2-oxo-N'-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 136421547
N'-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 136950928

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[(1R,4S)-2-cyano-4-(2-methylpropylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[(1R,4S)-2-cyano-4-(2-methylpropylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide (CID 137176880) is (E)-3-[[(1R,4S)-2-cyano-4-(2-methylpropylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[(1R,4S)-2-cyano-4-(2-methylpropylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[(1R,4S)-2-cyano-4-(2-methylpropylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide is CC(C)CN[C@H]1CC[C@@H](N/C=C(C(N)=O)\C(N)=N\c2ccc(C(F)(F)F)cc2)C(C#N)C1.
What is the InChIKey of (E)-3-[[(1R,4S)-2-cyano-4-(2-methylpropylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide?
The InChIKey is ZERKMFXHURYLII-MMKAZNRASA-N. The full InChI is InChI=1S/C22H29F3N6O/c1-13(2)11-29-17-7-8-19(14(9-17)10-26)30-12-18(21(28)32)20(27)31-16-5-3-15(4-6-16)22(23,24)25/h3-6,12-14,17,19,29-30H,7-9,11H2,1-2H3,(H2,27,31)(H2,28,32)/b18-12+/t14?,17-,19+/m0/s1.
What are the key properties of (E)-3-[[(1R,4S)-2-cyano-4-(2-methylpropylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide?
(E)-3-[[(1R,4S)-2-cyano-4-(2-methylpropylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide has a molecular weight of 450.51 g/mol, XLogP of 2.96, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[(1R,4S)-2-cyano-4-(2-methylpropylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137176880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).