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

C23H32F3N5O3S — CID 137176744

IUPAC(E)-3-[[(1S,2S,4R)-4-(1-cyclopropylethylamino)-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESCC(N[C@@H]1CC[C@H](N/C=C(C(N)=O)\C(N)=N\c2ccc(S(=O)(=O)C(F)(F)F)cc2)[C@@H](C)C1)C1CC1
InChIInChI=1S/C23H32F3N5O3S/c1-13-11-17(30-14(2)15-3-4-15)7-10-20(13)29-12-19(22(28)32)21(27)31-16-5-8-18(9-6-16)35(33,34)23(24,25)26/h5-6,8-9,12-15,17,20,29-30H,3-4,7,10-11H2,1-2H3,(H2,27,31)(H2,28,32)/b19-12+/t13-,14?,17+,20-/m0/s1
InChIKeyJSKIIJUOVWOVEZ-DOHCWUHQSA-N
MW515.60 g/mol
LogP2.87
Rot. Bonds9

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

(E)-3-[[(1S,2S,4R)-4-(1-cyclopropylethylamino)-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide (PubChem CID 137176744) has the molecular formula C23H32F3N5O3S and a molecular weight of 515.60 g/mol. Its IUPAC name is (E)-3-[[(1S,2S,4R)-4-(1-cyclopropylethylamino)-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[(1S,2S,4R)-4-(1-cyclopropylethylamino)-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
PubChem CID137176744
Molecular FormulaC23H32F3N5O3S
Molecular Weight515.60 g/mol
Exact Mass515.22
IUPAC Name(E)-3-[[(1S,2S,4R)-4-(1-cyclopropylethylamino)-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESCC(N[C@@H]1CC[C@H](N/C=C(C(N)=O)\C(N)=N\c2ccc(S(=O)(=O)C(F)(F)F)cc2)[C@@H](C)C1)C1CC1
InChIInChI=1S/C23H32F3N5O3S/c1-13-11-17(30-14(2)15-3-4-15)7-10-20(13)29-12-19(22(28)32)21(27)31-16-5-8-18(9-6-16)35(33,34)23(24,25)26/h5-6,8-9,12-15,17,20,29-30H,3-4,7,10-11H2,1-2H3,(H2,27,31)(H2,28,32)/b19-12+/t13-,14?,17+,20-/m0/s1
InChIKeyJSKIIJUOVWOVEZ-DOHCWUHQSA-N
XLogP2.87
TPSA139.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.60
LogP ≤ 52.87
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[[(1S,2S,4R)-4-(1-cyclopropylethylamino)-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[(1S,2S,4R)-4-(1-cyclopropylethylamino)-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide (CID 137176744) is (E)-3-[[(1S,2S,4R)-4-(1-cyclopropylethylamino)-2-methylcyclohexyl]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-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[(1S,2S,4R)-4-(1-cyclopropylethylamino)-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide is CC(N[C@@H]1CC[C@H](N/C=C(C(N)=O)\C(N)=N\c2ccc(S(=O)(=O)C(F)(F)F)cc2)[C@@H](C)C1)C1CC1.
What is the InChIKey of (E)-3-[[(1S,2S,4R)-4-(1-cyclopropylethylamino)-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?
The InChIKey is JSKIIJUOVWOVEZ-DOHCWUHQSA-N. The full InChI is InChI=1S/C23H32F3N5O3S/c1-13-11-17(30-14(2)15-3-4-15)7-10-20(13)29-12-19(22(28)32)21(27)31-16-5-8-18(9-6-16)35(33,34)23(24,25)26/h5-6,8-9,12-15,17,20,29-30H,3-4,7,10-11H2,1-2H3,(H2,27,31)(H2,28,32)/b19-12+/t13-,14?,17+,20-/m0/s1.
What are the key properties of (E)-3-[[(1S,2S,4R)-4-(1-cyclopropylethylamino)-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?
(E)-3-[[(1S,2S,4R)-4-(1-cyclopropylethylamino)-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide has a molecular weight of 515.60 g/mol, XLogP of 2.87, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[(1S,2S,4R)-4-(1-cyclopropylethylamino)-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137176744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).