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

C22H27F3N6O — CID 137176865

IUPAC(E)-3-[[(1R,4S)-2-cyano-4-(cyclobutylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESN#CC1C[C@@H](NC2CCC2)CC[C@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H27F3N6O/c23-22(24,25)14-4-6-16(7-5-14)31-20(27)18(21(28)32)12-29-19-9-8-17(10-13(19)11-26)30-15-2-1-3-15/h4-7,12-13,15,17,19,29-30H,1-3,8-10H2,(H2,27,31)(H2,28,32)/b18-12+/t13?,17-,19+/m0/s1
InChIKeyNGQCSJUXOAXQHT-ATTFMGGKSA-N
MW448.49 g/mol
LogP2.86
Rot. Bonds7

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

(E)-3-[[(1R,4S)-2-cyano-4-(cyclobutylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide (PubChem CID 137176865) has the molecular formula C22H27F3N6O and a molecular weight of 448.49 g/mol. Its IUPAC name is (E)-3-[[(1R,4S)-2-cyano-4-(cyclobutylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[(1R,4S)-2-cyano-4-(cyclobutylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
PubChem CID137176865
Molecular FormulaC22H27F3N6O
Molecular Weight448.49 g/mol
Exact Mass448.22
IUPAC Name(E)-3-[[(1R,4S)-2-cyano-4-(cyclobutylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESN#CC1C[C@@H](NC2CCC2)CC[C@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H27F3N6O/c23-22(24,25)14-4-6-16(7-5-14)31-20(27)18(21(28)32)12-29-19-9-8-17(10-13(19)11-26)30-15-2-1-3-15/h4-7,12-13,15,17,19,29-30H,1-3,8-10H2,(H2,27,31)(H2,28,32)/b18-12+/t13?,17-,19+/m0/s1
InChIKeyNGQCSJUXOAXQHT-ATTFMGGKSA-N
XLogP2.86
TPSA129.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 52.86
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-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
1-[1-(Cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]-2-(4-fluoroanilino)azet-1-ium-3-carboxamide
CID 123813334
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
N'-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 136950928
4-(cyclohexylamino)-2-oxo-N'-[4-(2,2,2-trifluoroethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 137152937
N'-[4-(1-amino-2,2,2-trifluoroethyl)phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
CID 137156300
(E)-3-[(4-oxocyclohexyl)amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176648

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[(1R,4S)-2-cyano-4-(cyclobutylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[(1R,4S)-2-cyano-4-(cyclobutylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide (CID 137176865) is (E)-3-[[(1R,4S)-2-cyano-4-(cyclobutylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[(1R,4S)-2-cyano-4-(cyclobutylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[(1R,4S)-2-cyano-4-(cyclobutylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide is N#CC1C[C@@H](NC2CCC2)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-[[(1R,4S)-2-cyano-4-(cyclobutylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide?
The InChIKey is NGQCSJUXOAXQHT-ATTFMGGKSA-N. The full InChI is InChI=1S/C22H27F3N6O/c23-22(24,25)14-4-6-16(7-5-14)31-20(27)18(21(28)32)12-29-19-9-8-17(10-13(19)11-26)30-15-2-1-3-15/h4-7,12-13,15,17,19,29-30H,1-3,8-10H2,(H2,27,31)(H2,28,32)/b18-12+/t13?,17-,19+/m0/s1.
What are the key properties of (E)-3-[[(1R,4S)-2-cyano-4-(cyclobutylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide?
(E)-3-[[(1R,4S)-2-cyano-4-(cyclobutylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide has a molecular weight of 448.49 g/mol, XLogP of 2.86, 7 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-(cyclobutylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137176865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).