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

C23H29F3N6O — CID 137176754

IUPAC(E)-3-[[(1S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESC[C@H](NC1CC[C@H](N/C=C(C(N)=O)\C(N)=N\c2ccc(C(F)(F)F)cc2)C(C#N)C1)C1CC1
InChIInChI=1S/C23H29F3N6O/c1-13(14-2-3-14)31-18-8-9-20(15(10-18)11-27)30-12-19(22(29)33)21(28)32-17-6-4-16(5-7-17)23(24,25)26/h4-7,12-15,18,20,30-31H,2-3,8-10H2,1H3,(H2,28,32)(H2,29,33)/b19-12+/t13-,15?,18?,20-/m0/s1
InChIKeyZSWPVQUXGAMQIU-CDZZBAANSA-N
MW462.52 g/mol
LogP3.10
Rot. Bonds8

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

(E)-3-[[(1S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide (PubChem CID 137176754) has the molecular formula C23H29F3N6O and a molecular weight of 462.52 g/mol. Its IUPAC name is (E)-3-[[(1S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[(1S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
PubChem CID137176754
Molecular FormulaC23H29F3N6O
Molecular Weight462.52 g/mol
Exact Mass462.24
IUPAC Name(E)-3-[[(1S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESC[C@H](NC1CC[C@H](N/C=C(C(N)=O)\C(N)=N\c2ccc(C(F)(F)F)cc2)C(C#N)C1)C1CC1
InChIInChI=1S/C23H29F3N6O/c1-13(14-2-3-14)31-18-8-9-20(15(10-18)11-27)30-12-19(22(29)33)21(28)32-17-6-4-16(5-7-17)23(24,25)26/h4-7,12-15,18,20,30-31H,2-3,8-10H2,1H3,(H2,28,32)(H2,29,33)/b19-12+/t13-,15?,18?,20-/m0/s1
InChIKeyZSWPVQUXGAMQIU-CDZZBAANSA-N
XLogP3.10
TPSA129.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 53.10
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
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
5-(1-Cyclopropylethylamino)-2-[[4-oxo-3-[4-(trifluoromethyl)phenyl]imino-2,5-dihydropyrazolo[4,3-c]pyridin-1-ium-1-ylidene]methyl]cyclohexane-1-carbonitrile
CID 137137393
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-[[(1S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[(1S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide (CID 137176754) is (E)-3-[[(1S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[(1S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[(1S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide is C[C@H](NC1CC[C@H](N/C=C(C(N)=O)\C(N)=N\c2ccc(C(F)(F)F)cc2)C(C#N)C1)C1CC1.
What is the InChIKey of (E)-3-[[(1S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide?
The InChIKey is ZSWPVQUXGAMQIU-CDZZBAANSA-N. The full InChI is InChI=1S/C23H29F3N6O/c1-13(14-2-3-14)31-18-8-9-20(15(10-18)11-27)30-12-19(22(29)33)21(28)32-17-6-4-16(5-7-17)23(24,25)26/h4-7,12-15,18,20,30-31H,2-3,8-10H2,1H3,(H2,28,32)(H2,29,33)/b19-12+/t13-,15?,18?,20-/m0/s1.
What are the key properties of (E)-3-[[(1S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide?
(E)-3-[[(1S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide has a molecular weight of 462.52 g/mol, XLogP of 3.10, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[(1S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137176754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).