4-(4-amino-1,2,3,6-tetrahydropyridin-5-yl)-4-(4-fluoro-3,5-dimethylphenyl)imino-N-(2-fluoro-3-methylphenyl)-2,3-dimethyl-N-[(Z)-prop-1-enyl]butanamide

C29H36F2N4O — CID 177320753

IUPAC4-(4-amino-1,2,3,6-tetrahydropyridin-5-yl)-4-(4-fluoro-3,5-dimethylphenyl)imino-N-(2-fluoro-3-methylphenyl)-2,3-dimethyl-N-[(Z)-prop-1-enyl]butanamide
SMILESC/C=C\N(C(=O)C(C)C(C)/C(=N\c1cc(C)c(F)c(C)c1)C1=C(N)CCNC1)c1cccc(C)c1F
InChIInChI=1S/C29H36F2N4O/c1-7-13-35(25-10-8-9-17(2)27(25)31)29(36)21(6)20(5)28(23-16-33-12-11-24(23)32)34-22-14-18(3)26(30)19(4)15-22/h7-10,13-15,20-21,33H,11-12,16,32H2,1-6H3/b13-7-,34-28+
InChIKeyBHOXVEIICLCRND-IMRVNGNGSA-N
MW494.63 g/mol
LogP6.01
Rot. Bonds7

About 4-(4-amino-1,2,3,6-tetrahydropyridin-5-yl)-4-(4-fluoro-3,5-dimethylphenyl)imino-N-(2-fluoro-3-methylphenyl)-2,3-dimethyl-N-[(Z)-prop-1-enyl]butanamide

4-(4-amino-1,2,3,6-tetrahydropyridin-5-yl)-4-(4-fluoro-3,5-dimethylphenyl)imino-N-(2-fluoro-3-methylphenyl)-2,3-dimethyl-N-[(Z)-prop-1-enyl]butanamide (PubChem CID 177320753) has the molecular formula C29H36F2N4O and a molecular weight of 494.63 g/mol. Its IUPAC name is 4-(4-amino-1,2,3,6-tetrahydropyridin-5-yl)-4-(4-fluoro-3,5-dimethylphenyl)imino-N-(2-fluoro-3-methylphenyl)-2,3-dimethyl-N-[(Z)-prop-1-enyl]butanamide.

Molecular Properties

Compound Name4-(4-amino-1,2,3,6-tetrahydropyridin-5-yl)-4-(4-fluoro-3,5-dimethylphenyl)imino-N-(2-fluoro-3-methylphenyl)-2,3-dimethyl-N-[(Z)-prop-1-enyl]butanamide
PubChem CID177320753
Molecular FormulaC29H36F2N4O
Molecular Weight494.63 g/mol
Exact Mass494.29
IUPAC Name4-(4-amino-1,2,3,6-tetrahydropyridin-5-yl)-4-(4-fluoro-3,5-dimethylphenyl)imino-N-(2-fluoro-3-methylphenyl)-2,3-dimethyl-N-[(Z)-prop-1-enyl]butanamide
SMILESC/C=C\N(C(=O)C(C)C(C)/C(=N\c1cc(C)c(F)c(C)c1)C1=C(N)CCNC1)c1cccc(C)c1F
InChIInChI=1S/C29H36F2N4O/c1-7-13-35(25-10-8-9-17(2)27(25)31)29(36)21(6)20(5)28(23-16-33-12-11-24(23)32)34-22-14-18(3)26(30)19(4)15-22/h7-10,13-15,20-21,33H,11-12,16,32H2,1-6H3/b13-7-,34-28+
InChIKeyBHOXVEIICLCRND-IMRVNGNGSA-N
XLogP6.01
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.63
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-1,2,3,6-tetrahydropyridin-5-yl)-4-(4-fluoro-3,5-dimethylphenyl)imino-N-(2-fluoro-3-methylphenyl)-2,3-dimethyl-N-[(Z)-prop-1-enyl]butanamide?
The IUPAC name of 4-(4-amino-1,2,3,6-tetrahydropyridin-5-yl)-4-(4-fluoro-3,5-dimethylphenyl)imino-N-(2-fluoro-3-methylphenyl)-2,3-dimethyl-N-[(Z)-prop-1-enyl]butanamide (CID 177320753) is 4-(4-amino-1,2,3,6-tetrahydropyridin-5-yl)-4-(4-fluoro-3,5-dimethylphenyl)imino-N-(2-fluoro-3-methylphenyl)-2,3-dimethyl-N-[(Z)-prop-1-enyl]butanamide.
What is the SMILES notation for 4-(4-amino-1,2,3,6-tetrahydropyridin-5-yl)-4-(4-fluoro-3,5-dimethylphenyl)imino-N-(2-fluoro-3-methylphenyl)-2,3-dimethyl-N-[(Z)-prop-1-enyl]butanamide?
The canonical SMILES for 4-(4-amino-1,2,3,6-tetrahydropyridin-5-yl)-4-(4-fluoro-3,5-dimethylphenyl)imino-N-(2-fluoro-3-methylphenyl)-2,3-dimethyl-N-[(Z)-prop-1-enyl]butanamide is C/C=C\N(C(=O)C(C)C(C)/C(=N\c1cc(C)c(F)c(C)c1)C1=C(N)CCNC1)c1cccc(C)c1F.
What is the InChIKey of 4-(4-amino-1,2,3,6-tetrahydropyridin-5-yl)-4-(4-fluoro-3,5-dimethylphenyl)imino-N-(2-fluoro-3-methylphenyl)-2,3-dimethyl-N-[(Z)-prop-1-enyl]butanamide?
The InChIKey is BHOXVEIICLCRND-IMRVNGNGSA-N. The full InChI is InChI=1S/C29H36F2N4O/c1-7-13-35(25-10-8-9-17(2)27(25)31)29(36)21(6)20(5)28(23-16-33-12-11-24(23)32)34-22-14-18(3)26(30)19(4)15-22/h7-10,13-15,20-21,33H,11-12,16,32H2,1-6H3/b13-7-,34-28+.
What are the key properties of 4-(4-amino-1,2,3,6-tetrahydropyridin-5-yl)-4-(4-fluoro-3,5-dimethylphenyl)imino-N-(2-fluoro-3-methylphenyl)-2,3-dimethyl-N-[(Z)-prop-1-enyl]butanamide?
4-(4-amino-1,2,3,6-tetrahydropyridin-5-yl)-4-(4-fluoro-3,5-dimethylphenyl)imino-N-(2-fluoro-3-methylphenyl)-2,3-dimethyl-N-[(Z)-prop-1-enyl]butanamide has a molecular weight of 494.63 g/mol, XLogP of 6.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-1,2,3,6-tetrahydropyridin-5-yl)-4-(4-fluoro-3,5-dimethylphenyl)imino-N-(2-fluoro-3-methylphenyl)-2,3-dimethyl-N-[(Z)-prop-1-enyl]butanamide is sourced from PubChem (CID 177320753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).