(E)-3-[[4-(1-cyclopropylethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide

C22H30F3N5O3S — CID 137176809

IUPAC(E)-3-[[4-(1-cyclopropylethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESCC(NC1CCC(N/C=C(C(N)=O)\C(N)=N\c2ccc(S(=O)(=O)C(F)(F)F)cc2)CC1)C1CC1
InChIInChI=1S/C22H30F3N5O3S/c1-13(14-2-3-14)29-16-6-4-15(5-7-16)28-12-19(21(27)31)20(26)30-17-8-10-18(11-9-17)34(32,33)22(23,24)25/h8-16,28-29H,2-7H2,1H3,(H2,26,30)(H2,27,31)/b19-12+
InChIKeyQHDORJSRPWGMQZ-XDHOZWIPSA-N
MW501.58 g/mol
LogP2.63
Rot. Bonds9

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

(E)-3-[[4-(1-cyclopropylethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide (PubChem CID 137176809) has the molecular formula C22H30F3N5O3S and a molecular weight of 501.58 g/mol. Its IUPAC name is (E)-3-[[4-(1-cyclopropylethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[4-(1-cyclopropylethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
PubChem CID137176809
Molecular FormulaC22H30F3N5O3S
Molecular Weight501.58 g/mol
Exact Mass501.20
IUPAC Name(E)-3-[[4-(1-cyclopropylethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESCC(NC1CCC(N/C=C(C(N)=O)\C(N)=N\c2ccc(S(=O)(=O)C(F)(F)F)cc2)CC1)C1CC1
InChIInChI=1S/C22H30F3N5O3S/c1-13(14-2-3-14)29-16-6-4-15(5-7-16)28-12-19(21(27)31)20(26)30-17-8-10-18(11-9-17)34(32,33)22(23,24)25/h8-16,28-29H,2-7H2,1H3,(H2,26,30)(H2,27,31)/b19-12+
InChIKeyQHDORJSRPWGMQZ-XDHOZWIPSA-N
XLogP2.63
TPSA139.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 52.63
H-Bond Donors ≤ 54
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-Amino-2-[[1-(aminomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-[4-(difluoromethylsulfonyl)phenyl]iminopropanamide
CID 123490283
3-amino-2-[[2-(2H-azirin-3-yl)-4-(propan-2-ylamino)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide
CID 123513231
3-Amino-2-[[4-(2,2-difluoroethylamino)-2-(methyliminomethyl)cyclohexyl]iminomethyl]-3-[4-(trifluoromethylsulfonyl)phenyl]iminopropanamide
CID 123841415
(2E)-5-amino-2-[[[(1S,4R)-2-cyano-4-(3,3,3-trifluoropropylamino)cyclohexyl]amino]methylidene]-5-[4-(trifluoromethylsulfonyl)phenyl]iminopentanamide
CID 130284702
(E)-3-[[(3S,4S)-3-cyano-1-(2,2-difluoroethyl)piperidin-4-yl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176649
(E)-3-[[(1S,2S,4R)-4-(1-cyclopropylethylamino)-2-methanimidoylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176662
(E)-3-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-[N'-[4-(difluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176665
(E)-3-[[(1S,2S,4R)-2-cyano-4-(3-methylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176669
(E)-3-[[(1S,4R)-2-cyano-4-(dicyclopropylmethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176672
(E)-3-[[(1S,2S)-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176674
(E)-3-[[(1S,2R)-2-ethenyl-4-(2-methylsulfinylethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176682
(E)-3-[[(1S,2S)-2-cyano-4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176684

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[4-(1-cyclopropylethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[4-(1-cyclopropylethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide (CID 137176809) is (E)-3-[[4-(1-cyclopropylethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[4-(1-cyclopropylethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[4-(1-cyclopropylethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide is CC(NC1CCC(N/C=C(C(N)=O)\C(N)=N\c2ccc(S(=O)(=O)C(F)(F)F)cc2)CC1)C1CC1.
What is the InChIKey of (E)-3-[[4-(1-cyclopropylethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?
The InChIKey is QHDORJSRPWGMQZ-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H30F3N5O3S/c1-13(14-2-3-14)29-16-6-4-15(5-7-16)28-12-19(21(27)31)20(26)30-17-8-10-18(11-9-17)34(32,33)22(23,24)25/h8-16,28-29H,2-7H2,1H3,(H2,26,30)(H2,27,31)/b19-12+.
What are the key properties of (E)-3-[[4-(1-cyclopropylethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?
(E)-3-[[4-(1-cyclopropylethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide has a molecular weight of 501.58 g/mol, XLogP of 2.63, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[4-(1-cyclopropylethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137176809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).