2-(aminomethylidene)-N-[5-methoxy-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]-3-[4-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]iminobutanamide

C30H36F3N5O3 — CID 162560960

IUPAC2-(aminomethylidene)-N-[5-methoxy-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]-3-[4-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]iminobutanamide
SMILESCOc1cc(NC(=O)C(=CN)/C(C)=N/C2=CC=C(C(F)(F)F)C=CCC2)cnc1C1=CCC(N2CCOCC2)CC1
InChIInChI=1S/C30H36F3N5O3/c1-20(36-23-6-4-3-5-22(9-10-23)30(31,32)33)26(18-34)29(39)37-24-17-27(40-2)28(35-19-24)21-7-11-25(12-8-21)38-13-15-41-16-14-38/h3,5,7,9-10,17-19,25H,4,6,8,11-16,34H2,1-2H3,(H,37,39)/b5-3?,22-9?,23-10?,26-18?,36-20+
InChIKeyCRKAKALEWMSALJ-JRPAVIBHSA-N
MW571.64 g/mol
LogP5.32
Rot. Bonds7

About 2-(aminomethylidene)-N-[5-methoxy-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]-3-[4-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]iminobutanamide

2-(aminomethylidene)-N-[5-methoxy-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]-3-[4-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]iminobutanamide (PubChem CID 162560960) has the molecular formula C30H36F3N5O3 and a molecular weight of 571.64 g/mol. Its IUPAC name is 2-(aminomethylidene)-N-[5-methoxy-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]-3-[4-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]iminobutanamide.

Molecular Properties

Compound Name2-(aminomethylidene)-N-[5-methoxy-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]-3-[4-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]iminobutanamide
PubChem CID162560960
Molecular FormulaC30H36F3N5O3
Molecular Weight571.64 g/mol
Exact Mass571.28
IUPAC Name2-(aminomethylidene)-N-[5-methoxy-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]-3-[4-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]iminobutanamide
SMILESCOc1cc(NC(=O)C(=CN)/C(C)=N/C2=CC=C(C(F)(F)F)C=CCC2)cnc1C1=CCC(N2CCOCC2)CC1
InChIInChI=1S/C30H36F3N5O3/c1-20(36-23-6-4-3-5-22(9-10-23)30(31,32)33)26(18-34)29(39)37-24-17-27(40-2)28(35-19-24)21-7-11-25(12-8-21)38-13-15-41-16-14-38/h3,5,7,9-10,17-19,25H,4,6,8,11-16,34H2,1-2H3,(H,37,39)/b5-3?,22-9?,23-10?,26-18?,36-20+
InChIKeyCRKAKALEWMSALJ-JRPAVIBHSA-N
XLogP5.32
TPSA102.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.64
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethylidene)-N-[5-methoxy-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]-3-[4-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]iminobutanamide?
The IUPAC name of 2-(aminomethylidene)-N-[5-methoxy-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]-3-[4-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]iminobutanamide (CID 162560960) is 2-(aminomethylidene)-N-[5-methoxy-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]-3-[4-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]iminobutanamide.
What is the SMILES notation for 2-(aminomethylidene)-N-[5-methoxy-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]-3-[4-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]iminobutanamide?
The canonical SMILES for 2-(aminomethylidene)-N-[5-methoxy-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]-3-[4-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]iminobutanamide is COc1cc(NC(=O)C(=CN)/C(C)=N/C2=CC=C(C(F)(F)F)C=CCC2)cnc1C1=CCC(N2CCOCC2)CC1.
What is the InChIKey of 2-(aminomethylidene)-N-[5-methoxy-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]-3-[4-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]iminobutanamide?
The InChIKey is CRKAKALEWMSALJ-JRPAVIBHSA-N. The full InChI is InChI=1S/C30H36F3N5O3/c1-20(36-23-6-4-3-5-22(9-10-23)30(31,32)33)26(18-34)29(39)37-24-17-27(40-2)28(35-19-24)21-7-11-25(12-8-21)38-13-15-41-16-14-38/h3,5,7,9-10,17-19,25H,4,6,8,11-16,34H2,1-2H3,(H,37,39)/b5-3?,22-9?,23-10?,26-18?,36-20+.
What are the key properties of 2-(aminomethylidene)-N-[5-methoxy-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]-3-[4-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]iminobutanamide?
2-(aminomethylidene)-N-[5-methoxy-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]-3-[4-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]iminobutanamide has a molecular weight of 571.64 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethylidene)-N-[5-methoxy-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]-3-[4-(trifluoromethyl)cycloocta-1,3,5-trien-1-yl]iminobutanamide is sourced from PubChem (CID 162560960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).