(E)-3-[[(1S,2S,4R)-4-(1-cyclopropylethylamino)-2-methanimidoylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide

C23H31F3N6O3S — CID 137176662

IUPAC(E)-3-[[(1S,2S,4R)-4-(1-cyclopropylethylamino)-2-methanimidoylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
SMILES[H]/N=C/[C@H]1C[C@H](NC(C)C2CC2)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C23H31F3N6O3S/c1-13(14-2-3-14)31-17-6-9-20(15(10-17)11-27)30-12-19(22(29)33)21(28)32-16-4-7-18(8-5-16)36(34,35)23(24,25)26/h4-5,7-8,11-15,17,20,27,30-31H,2-3,6,9-10H2,1H3,(H2,28,32)(H2,29,33)/b19-12+,27-11+/t13?,15-,17-,20+/m1/s1
InChIKeyFRGJPRZZBOWZRZ-QPICOIFXSA-N
MW528.60 g/mol
LogP2.50
Rot. Bonds10

About (E)-3-[[(1S,2S,4R)-4-(1-cyclopropylethylamino)-2-methanimidoylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide

(E)-3-[[(1S,2S,4R)-4-(1-cyclopropylethylamino)-2-methanimidoylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide (PubChem CID 137176662) has the molecular formula C23H31F3N6O3S and a molecular weight of 528.60 g/mol. Its IUPAC name is (E)-3-[[(1S,2S,4R)-4-(1-cyclopropylethylamino)-2-methanimidoylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[(1S,2S,4R)-4-(1-cyclopropylethylamino)-2-methanimidoylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
PubChem CID137176662
Molecular FormulaC23H31F3N6O3S
Molecular Weight528.60 g/mol
Exact Mass528.21
IUPAC Name(E)-3-[[(1S,2S,4R)-4-(1-cyclopropylethylamino)-2-methanimidoylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
SMILES[H]/N=C/[C@H]1C[C@H](NC(C)C2CC2)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C23H31F3N6O3S/c1-13(14-2-3-14)31-17-6-9-20(15(10-17)11-27)30-12-19(22(29)33)21(28)32-16-4-7-18(8-5-16)36(34,35)23(24,25)26/h4-5,7-8,11-15,17,20,27,30-31H,2-3,6,9-10H2,1H3,(H2,28,32)(H2,29,33)/b19-12+,27-11+/t13?,15-,17-,20+/m1/s1
InChIKeyFRGJPRZZBOWZRZ-QPICOIFXSA-N
XLogP2.50
TPSA163.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.60
LogP ≤ 52.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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'}

Analyze (E)-3-[[(1S,2S,4R)-4-(1-cyclopropylethylamino)-2-methanimidoylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide with MolForge

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Related Compounds

(E)-3-[[(1S,2S,4R)-4-(1-cyclopropylethylamino)-2-(methyliminomethyl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 144556160
(E)-3-[[(1S,2S,4S)-2-cyano-4-[[(1R)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 144556257
(E)-3-[[(1S,2S,4S)-2-cyano-4-[dicyclopropylmethyl(methyl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 144556333
(E)-3-[[(1S,2S)-2-cyano-4-(2-methylsulfonylethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 144556433
(E)-3-[(2-cyanocyclohexyl)amino]-2-[N'-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176738
(E)-3-[[(1R,4S)-2-cyano-4-(spiro[3.4]octan-2-ylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176879
acetylene;(E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-(cyclohexylamino)prop-2-enamide;formonitrile
CID 144556315
N-(2-cyclopropylpropyl)-4-(trifluoromethylsulfonyl)aniline
CID 115591442
(E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[1-[(2-fluoro-3-pyridinyl)methyl]piperidin-4-yl]amino]prop-2-enamide
CID 137208704
3-amino-2-[[2-cyano-4-[(1,1-dioxothiolan-3-yl)amino]cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide
CID 123160846
N-cyclopropyl-2-[4-(trifluoromethylsulfonyl)anilino]acetamide
CID 43429869
1-cyclopropyl-2-[4-(trifluoromethylsulfonyl)phenyl]ethanone
CID 63355492

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[(1S,2S,4R)-4-(1-cyclopropylethylamino)-2-methanimidoylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[(1S,2S,4R)-4-(1-cyclopropylethylamino)-2-methanimidoylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide (CID 137176662) is (E)-3-[[(1S,2S,4R)-4-(1-cyclopropylethylamino)-2-methanimidoylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[(1S,2S,4R)-4-(1-cyclopropylethylamino)-2-methanimidoylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[(1S,2S,4R)-4-(1-cyclopropylethylamino)-2-methanimidoylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide is [H]/N=C/[C@H]1C[C@H](NC(C)C2CC2)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of (E)-3-[[(1S,2S,4R)-4-(1-cyclopropylethylamino)-2-methanimidoylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?
The InChIKey is FRGJPRZZBOWZRZ-QPICOIFXSA-N. The full InChI is InChI=1S/C23H31F3N6O3S/c1-13(14-2-3-14)31-17-6-9-20(15(10-17)11-27)30-12-19(22(29)33)21(28)32-16-4-7-18(8-5-16)36(34,35)23(24,25)26/h4-5,7-8,11-15,17,20,27,30-31H,2-3,6,9-10H2,1H3,(H2,28,32)(H2,29,33)/b19-12+,27-11+/t13?,15-,17-,20+/m1/s1.
What are the key properties of (E)-3-[[(1S,2S,4R)-4-(1-cyclopropylethylamino)-2-methanimidoylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?
(E)-3-[[(1S,2S,4R)-4-(1-cyclopropylethylamino)-2-methanimidoylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide has a molecular weight of 528.60 g/mol, XLogP of 2.50, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[(1S,2S,4R)-4-(1-cyclopropylethylamino)-2-methanimidoylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137176662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).