3-[2-[2-cyano-4-[(3-methyloxetan-3-yl)methylamino]cyclohexyl]-2-methylhydrazinyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide

C23H31F3N6O2 — CID 123288791

IUPAC3-[2-[2-cyano-4-[(3-methyloxetan-3-yl)methylamino]cyclohexyl]-2-methylhydrazinyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide
SMILESCN(N/C(CC(N)=O)=N\c1ccc(C(F)(F)F)cc1)C1CCC(NCC2(C)COC2)CC1C#N
InChIInChI=1S/C23H31F3N6O2/c1-22(13-34-14-22)12-29-18-7-8-19(15(9-18)11-27)32(2)31-21(10-20(28)33)30-17-5-3-16(4-6-17)23(24,25)26/h3-6,15,18-19,29H,7-10,12-14H2,1-2H3,(H2,28,33)(H,30,31)
InChIKeyRAEPXRGWDPFWFB-UHFFFAOYSA-N
MW480.54 g/mol
LogP2.73
Rot. Bonds8

About 3-[2-[2-cyano-4-[(3-methyloxetan-3-yl)methylamino]cyclohexyl]-2-methylhydrazinyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide

3-[2-[2-cyano-4-[(3-methyloxetan-3-yl)methylamino]cyclohexyl]-2-methylhydrazinyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide (PubChem CID 123288791) has the molecular formula C23H31F3N6O2 and a molecular weight of 480.54 g/mol. Its IUPAC name is 3-[2-[2-cyano-4-[(3-methyloxetan-3-yl)methylamino]cyclohexyl]-2-methylhydrazinyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide.

Molecular Properties

Compound Name3-[2-[2-cyano-4-[(3-methyloxetan-3-yl)methylamino]cyclohexyl]-2-methylhydrazinyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide
PubChem CID123288791
Molecular FormulaC23H31F3N6O2
Molecular Weight480.54 g/mol
Exact Mass480.25
IUPAC Name3-[2-[2-cyano-4-[(3-methyloxetan-3-yl)methylamino]cyclohexyl]-2-methylhydrazinyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide
SMILESCN(N/C(CC(N)=O)=N\c1ccc(C(F)(F)F)cc1)C1CCC(NCC2(C)COC2)CC1C#N
InChIInChI=1S/C23H31F3N6O2/c1-22(13-34-14-22)12-29-18-7-8-19(15(9-18)11-27)32(2)31-21(10-20(28)33)30-17-5-3-16(4-6-17)23(24,25)26/h3-6,15,18-19,29H,7-10,12-14H2,1-2H3,(H2,28,33)(H,30,31)
InChIKeyRAEPXRGWDPFWFB-UHFFFAOYSA-N
XLogP2.73
TPSA115.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[[(1R,4S)-2-cyano-4-(oxetan-3-ylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176650
(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-[[(1S,2S,4S)-2-cyano-4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176698
(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,4R)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176747
(E)-3-[[(1S)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176754
(E)-3-[[(1S,2S,4R)-2-cyano-4-(2,2-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176763
(E)-3-[[(1S,2S,4S)-2-cyano-4-(3,3-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176802
(E)-3-[[(1S,4R)-4-amino-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176836
(E)-3-[[(1R,4S)-2-cyano-4-(cyclobutylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176865
(E)-3-[[(1S,4R)-2-cyano-4-(2,2-dimethylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176876

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-cyano-4-[(3-methyloxetan-3-yl)methylamino]cyclohexyl]-2-methylhydrazinyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide?
The IUPAC name of 3-[2-[2-cyano-4-[(3-methyloxetan-3-yl)methylamino]cyclohexyl]-2-methylhydrazinyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide (CID 123288791) is 3-[2-[2-cyano-4-[(3-methyloxetan-3-yl)methylamino]cyclohexyl]-2-methylhydrazinyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide.
What is the SMILES notation for 3-[2-[2-cyano-4-[(3-methyloxetan-3-yl)methylamino]cyclohexyl]-2-methylhydrazinyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide?
The canonical SMILES for 3-[2-[2-cyano-4-[(3-methyloxetan-3-yl)methylamino]cyclohexyl]-2-methylhydrazinyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide is CN(N/C(CC(N)=O)=N\c1ccc(C(F)(F)F)cc1)C1CCC(NCC2(C)COC2)CC1C#N.
What is the InChIKey of 3-[2-[2-cyano-4-[(3-methyloxetan-3-yl)methylamino]cyclohexyl]-2-methylhydrazinyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide?
The InChIKey is RAEPXRGWDPFWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N6O2/c1-22(13-34-14-22)12-29-18-7-8-19(15(9-18)11-27)32(2)31-21(10-20(28)33)30-17-5-3-16(4-6-17)23(24,25)26/h3-6,15,18-19,29H,7-10,12-14H2,1-2H3,(H2,28,33)(H,30,31).
What are the key properties of 3-[2-[2-cyano-4-[(3-methyloxetan-3-yl)methylamino]cyclohexyl]-2-methylhydrazinyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide?
3-[2-[2-cyano-4-[(3-methyloxetan-3-yl)methylamino]cyclohexyl]-2-methylhydrazinyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide has a molecular weight of 480.54 g/mol, XLogP of 2.73, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-cyano-4-[(3-methyloxetan-3-yl)methylamino]cyclohexyl]-2-methylhydrazinyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide is sourced from PubChem (CID 123288791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).