(E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[[(1S,2S,4S)-2-cyano-4-[[1-(trifluoromethyl)cyclopropyl]amino]cyclohexyl]amino]prop-2-enamide

C21H24ClF3N6O — CID 137176711

IUPAC(E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[[(1S,2S,4S)-2-cyano-4-[[1-(trifluoromethyl)cyclopropyl]amino]cyclohexyl]amino]prop-2-enamide
SMILESN#C[C@H]1C[C@@H](NC2(C(F)(F)F)CC2)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(Cl)cc1
InChIInChI=1S/C21H24ClF3N6O/c22-13-1-3-14(4-2-13)30-18(27)16(19(28)32)11-29-17-6-5-15(9-12(17)10-26)31-20(7-8-20)21(23,24)25/h1-4,11-12,15,17,29,31H,5-9H2,(H2,27,30)(H2,28,32)/b16-11+/t12-,15+,17+/m1/s1
InChIKeyBUIHTZALWCAAKW-FIZULQGTSA-N
MW468.91 g/mol
LogP3.03
Rot. Bonds7

About (E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[[(1S,2S,4S)-2-cyano-4-[[1-(trifluoromethyl)cyclopropyl]amino]cyclohexyl]amino]prop-2-enamide

(E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[[(1S,2S,4S)-2-cyano-4-[[1-(trifluoromethyl)cyclopropyl]amino]cyclohexyl]amino]prop-2-enamide (PubChem CID 137176711) has the molecular formula C21H24ClF3N6O and a molecular weight of 468.91 g/mol. Its IUPAC name is (E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[[(1S,2S,4S)-2-cyano-4-[[1-(trifluoromethyl)cyclopropyl]amino]cyclohexyl]amino]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[[(1S,2S,4S)-2-cyano-4-[[1-(trifluoromethyl)cyclopropyl]amino]cyclohexyl]amino]prop-2-enamide
PubChem CID137176711
Molecular FormulaC21H24ClF3N6O
Molecular Weight468.91 g/mol
Exact Mass468.17
IUPAC Name(E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[[(1S,2S,4S)-2-cyano-4-[[1-(trifluoromethyl)cyclopropyl]amino]cyclohexyl]amino]prop-2-enamide
SMILESN#C[C@H]1C[C@@H](NC2(C(F)(F)F)CC2)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(Cl)cc1
InChIInChI=1S/C21H24ClF3N6O/c22-13-1-3-14(4-2-13)30-18(27)16(19(28)32)11-29-17-6-5-15(9-12(17)10-26)31-20(7-8-20)21(23,24)25/h1-4,11-12,15,17,29,31H,5-9H2,(H2,27,30)(H2,28,32)/b16-11+/t12-,15+,17+/m1/s1
InChIKeyBUIHTZALWCAAKW-FIZULQGTSA-N
XLogP3.03
TPSA129.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.91
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[[(1S,2S,4S)-2-cyano-4-[[1-(trifluoromethyl)cyclopropyl]amino]cyclohexyl]amino]prop-2-enamide?
The IUPAC name of (E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[[(1S,2S,4S)-2-cyano-4-[[1-(trifluoromethyl)cyclopropyl]amino]cyclohexyl]amino]prop-2-enamide (CID 137176711) is (E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[[(1S,2S,4S)-2-cyano-4-[[1-(trifluoromethyl)cyclopropyl]amino]cyclohexyl]amino]prop-2-enamide.
What is the SMILES notation for (E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[[(1S,2S,4S)-2-cyano-4-[[1-(trifluoromethyl)cyclopropyl]amino]cyclohexyl]amino]prop-2-enamide?
The canonical SMILES for (E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[[(1S,2S,4S)-2-cyano-4-[[1-(trifluoromethyl)cyclopropyl]amino]cyclohexyl]amino]prop-2-enamide is N#C[C@H]1C[C@@H](NC2(C(F)(F)F)CC2)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(Cl)cc1.
What is the InChIKey of (E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[[(1S,2S,4S)-2-cyano-4-[[1-(trifluoromethyl)cyclopropyl]amino]cyclohexyl]amino]prop-2-enamide?
The InChIKey is BUIHTZALWCAAKW-FIZULQGTSA-N. The full InChI is InChI=1S/C21H24ClF3N6O/c22-13-1-3-14(4-2-13)30-18(27)16(19(28)32)11-29-17-6-5-15(9-12(17)10-26)31-20(7-8-20)21(23,24)25/h1-4,11-12,15,17,29,31H,5-9H2,(H2,27,30)(H2,28,32)/b16-11+/t12-,15+,17+/m1/s1.
What are the key properties of (E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[[(1S,2S,4S)-2-cyano-4-[[1-(trifluoromethyl)cyclopropyl]amino]cyclohexyl]amino]prop-2-enamide?
(E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[[(1S,2S,4S)-2-cyano-4-[[1-(trifluoromethyl)cyclopropyl]amino]cyclohexyl]amino]prop-2-enamide has a molecular weight of 468.91 g/mol, XLogP of 3.03, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[[(1S,2S,4S)-2-cyano-4-[[1-(trifluoromethyl)cyclopropyl]amino]cyclohexyl]amino]prop-2-enamide is sourced from PubChem (CID 137176711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).