1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-2-(4-fluoroanilino)azet-1-ium-3-carboxamide

C20H22F4N5O+ — CID 123959816

IUPAC1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-2-(4-fluoroanilino)azet-1-ium-3-carboxamide
SMILESN#CCC1([N+]2=C(Nc3ccc(F)cc3)C(C(N)=O)=C2)CCC(NCC(F)(F)F)CC1
InChIInChI=1S/C20H21F4N5O/c21-13-1-3-15(4-2-13)28-18-16(17(26)30)11-29(18)19(9-10-25)7-5-14(6-8-19)27-12-20(22,23)24/h1-4,11,14,27H,5-9,12H2,(H2,26,30)/p+1
InChIKeyNINAAGRKPXIJKH-UHFFFAOYSA-O
MW424.42 g/mol
LogP2.78
Rot. Bonds6

About 1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-2-(4-fluoroanilino)azet-1-ium-3-carboxamide

1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-2-(4-fluoroanilino)azet-1-ium-3-carboxamide (PubChem CID 123959816) has the molecular formula C20H22F4N5O+ and a molecular weight of 424.42 g/mol. Its IUPAC name is 1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-2-(4-fluoroanilino)azet-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-2-(4-fluoroanilino)azet-1-ium-3-carboxamide
PubChem CID123959816
Molecular FormulaC20H22F4N5O+
Molecular Weight424.42 g/mol
Exact Mass424.18
IUPAC Name1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-2-(4-fluoroanilino)azet-1-ium-3-carboxamide
SMILESN#CCC1([N+]2=C(Nc3ccc(F)cc3)C(C(N)=O)=C2)CCC(NCC(F)(F)F)CC1
InChIInChI=1S/C20H21F4N5O/c21-13-1-3-15(4-2-13)28-18-16(17(26)30)11-29(18)19(9-10-25)7-5-14(6-8-19)27-12-20(22,23)24/h1-4,11,14,27H,5-9,12H2,(H2,26,30)/p+1
InChIKeyNINAAGRKPXIJKH-UHFFFAOYSA-O
XLogP2.78
TPSA93.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2,2-Difluoroethyl 4-[3-carbamoyl-2-(4-fluoroanilino)azet-1-ium-1-yl]-3-cyanopiperidine-1-carboxylate
CID 123365815
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
1-[1-(Cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]-2-(4-fluoroanilino)azet-1-ium-3-carboxamide
CID 123813334
(E)-3-[[(1S,2S,4S)-2-cyano-4-(2,2-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176656
(E)-3-[[(1R,4S)-2-cyano-4-(cyclobutylmethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176670
(E)-3-(cyclohexylamino)-2-[N'-[4-(2,2,2-trifluoroethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176685
(E)-3-[[(1S)-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176700
(E)-3-(cyclohexylamino)-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176703
(E)-3-[[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176712
(E)-3-[[(1S,2S,4S)-2-cyano-4-(cyclopropylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176720
(E)-3-[[(1S,4R)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176747

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-2-(4-fluoroanilino)azet-1-ium-3-carboxamide?
The IUPAC name of 1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-2-(4-fluoroanilino)azet-1-ium-3-carboxamide (CID 123959816) is 1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-2-(4-fluoroanilino)azet-1-ium-3-carboxamide.
What is the SMILES notation for 1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-2-(4-fluoroanilino)azet-1-ium-3-carboxamide?
The canonical SMILES for 1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-2-(4-fluoroanilino)azet-1-ium-3-carboxamide is N#CCC1([N+]2=C(Nc3ccc(F)cc3)C(C(N)=O)=C2)CCC(NCC(F)(F)F)CC1.
What is the InChIKey of 1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-2-(4-fluoroanilino)azet-1-ium-3-carboxamide?
The InChIKey is NINAAGRKPXIJKH-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21F4N5O/c21-13-1-3-15(4-2-13)28-18-16(17(26)30)11-29(18)19(9-10-25)7-5-14(6-8-19)27-12-20(22,23)24/h1-4,11,14,27H,5-9,12H2,(H2,26,30)/p+1.
What are the key properties of 1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-2-(4-fluoroanilino)azet-1-ium-3-carboxamide?
1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-2-(4-fluoroanilino)azet-1-ium-3-carboxamide has a molecular weight of 424.42 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]-2-(4-fluoroanilino)azet-1-ium-3-carboxamide is sourced from PubChem (CID 123959816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).