3-amino-2-[(2-cyanocyclohexyl)iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide

C18H20F3N5O — CID 123516014

IUPAC3-amino-2-[(2-cyanocyclohexyl)iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide
SMILESN#CC1CCCCC1/N=C/C(C(N)=O)/C(N)=N/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H20F3N5O/c19-18(20,21)12-5-7-13(8-6-12)26-16(23)14(17(24)27)10-25-15-4-2-1-3-11(15)9-22/h5-8,10-11,14-15H,1-4H2,(H2,23,26)(H2,24,27)/b25-10+
InChIKeyJCUBQGHQTCMTBM-KIBLKLHPSA-N
MW379.39 g/mol
LogP2.95
Rot. Bonds5

About 3-amino-2-[(2-cyanocyclohexyl)iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide

3-amino-2-[(2-cyanocyclohexyl)iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide (PubChem CID 123516014) has the molecular formula C18H20F3N5O and a molecular weight of 379.39 g/mol. Its IUPAC name is 3-amino-2-[(2-cyanocyclohexyl)iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide.

Molecular Properties

Compound Name3-amino-2-[(2-cyanocyclohexyl)iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide
PubChem CID123516014
Molecular FormulaC18H20F3N5O
Molecular Weight379.39 g/mol
Exact Mass379.16
IUPAC Name3-amino-2-[(2-cyanocyclohexyl)iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide
SMILESN#CC1CCCCC1/N=C/C(C(N)=O)/C(N)=N/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H20F3N5O/c19-18(20,21)12-5-7-13(8-6-12)26-16(23)14(17(24)27)10-25-15-4-2-1-3-11(15)9-22/h5-8,10-11,14-15H,1-4H2,(H2,23,26)(H2,24,27)/b25-10+
InChIKeyJCUBQGHQTCMTBM-KIBLKLHPSA-N
XLogP2.95
TPSA117.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[1-[3-[4-(1-Amino-2,2-difluoroethyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]acetonitrile
CID 138403543
cis-(1S,2S)-2-[3-[4-[1-(dimethylamino)-2,2,2-trifluoroethyl]phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 138403544
cis-(1S,2S)-2-[3-[4-(aminomethyl)phenyl]imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]cyclohexane-1-carbonitrile
CID 138403536
3-Amino-2-[[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
CID 123212224
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-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
CID 123609072
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-[[4-(benzylamino)-1-(cyanomethyl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
CID 123809500
3-amino-2-[[2-(2H-azirin-3-yl)-4-(cyclopropylamino)cyclohexyl]iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide
CID 123864846
(E)-3-[[(1R,4S)-2-cyano-4-(cyclobutylmethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176670

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(2-cyanocyclohexyl)iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide?
The IUPAC name of 3-amino-2-[(2-cyanocyclohexyl)iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide (CID 123516014) is 3-amino-2-[(2-cyanocyclohexyl)iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide.
What is the SMILES notation for 3-amino-2-[(2-cyanocyclohexyl)iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide?
The canonical SMILES for 3-amino-2-[(2-cyanocyclohexyl)iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide is N#CC1CCCCC1/N=C/C(C(N)=O)/C(N)=N/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-amino-2-[(2-cyanocyclohexyl)iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide?
The InChIKey is JCUBQGHQTCMTBM-KIBLKLHPSA-N. The full InChI is InChI=1S/C18H20F3N5O/c19-18(20,21)12-5-7-13(8-6-12)26-16(23)14(17(24)27)10-25-15-4-2-1-3-11(15)9-22/h5-8,10-11,14-15H,1-4H2,(H2,23,26)(H2,24,27)/b25-10+.
What are the key properties of 3-amino-2-[(2-cyanocyclohexyl)iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide?
3-amino-2-[(2-cyanocyclohexyl)iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide has a molecular weight of 379.39 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(2-cyanocyclohexyl)iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide is sourced from PubChem (CID 123516014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).