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

C21H28F3N5O — CID 137176741

IUPAC(E)-3-[[(1S,2S,4R)-4-(cyclopropylamino)-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESC[C@H]1C[C@H](NC2CC2)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H28F3N5O/c1-12-10-16(28-14-6-7-14)8-9-18(12)27-11-17(20(26)30)19(25)29-15-4-2-13(3-5-15)21(22,23)24/h2-5,11-12,14,16,18,27-28H,6-10H2,1H3,(H2,25,29)(H2,26,30)/b17-11+/t12-,16+,18-/m0/s1
InChIKeyTYJRFNIGVOKWHX-NFFQCRQBSA-N
MW423.48 g/mol
LogP2.96
Rot. Bonds7

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

(E)-3-[[(1S,2S,4R)-4-(cyclopropylamino)-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide (PubChem CID 137176741) has the molecular formula C21H28F3N5O and a molecular weight of 423.48 g/mol. Its IUPAC name is (E)-3-[[(1S,2S,4R)-4-(cyclopropylamino)-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[(1S,2S,4R)-4-(cyclopropylamino)-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
PubChem CID137176741
Molecular FormulaC21H28F3N5O
Molecular Weight423.48 g/mol
Exact Mass423.22
IUPAC Name(E)-3-[[(1S,2S,4R)-4-(cyclopropylamino)-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESC[C@H]1C[C@H](NC2CC2)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H28F3N5O/c1-12-10-16(28-14-6-7-14)8-9-18(12)27-11-17(20(26)30)19(25)29-15-4-2-13(3-5-15)21(22,23)24/h2-5,11-12,14,16,18,27-28H,6-10H2,1H3,(H2,25,29)(H2,26,30)/b17-11+/t12-,16+,18-/m0/s1
InChIKeyTYJRFNIGVOKWHX-NFFQCRQBSA-N
XLogP2.96
TPSA105.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-(cyclopropylamino)-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[(1S,2S,4R)-4-(cyclopropylamino)-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide (CID 137176741) is (E)-3-[[(1S,2S,4R)-4-(cyclopropylamino)-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[(1S,2S,4R)-4-(cyclopropylamino)-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[(1S,2S,4R)-4-(cyclopropylamino)-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide is C[C@H]1C[C@H](NC2CC2)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-3-[[(1S,2S,4R)-4-(cyclopropylamino)-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide?
The InChIKey is TYJRFNIGVOKWHX-NFFQCRQBSA-N. The full InChI is InChI=1S/C21H28F3N5O/c1-12-10-16(28-14-6-7-14)8-9-18(12)27-11-17(20(26)30)19(25)29-15-4-2-13(3-5-15)21(22,23)24/h2-5,11-12,14,16,18,27-28H,6-10H2,1H3,(H2,25,29)(H2,26,30)/b17-11+/t12-,16+,18-/m0/s1.
What are the key properties of (E)-3-[[(1S,2S,4R)-4-(cyclopropylamino)-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide?
(E)-3-[[(1S,2S,4R)-4-(cyclopropylamino)-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide has a molecular weight of 423.48 g/mol, XLogP of 2.96, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[(1S,2S,4R)-4-(cyclopropylamino)-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethyl)phenyl]carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137176741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).