4-amino-N-[2-cyclohexa-2,4-dien-1-yl-2-[6-(2,3-dichlorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide

C32H32Cl2F2N4O3 — CID 169265072

IUPAC4-amino-N-[2-cyclohexa-2,4-dien-1-yl-2-[6-(2,3-dichlorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(c2cc(C(C)(C)O)cc(-c3cccc(Cl)c3Cl)n2)C2C=CC=CC2)cc(/C=N/C(F)F)c1N
InChIInChI=1S/C32H32Cl2F2N4O3/c1-32(2,42)21-14-25(22-10-7-11-24(33)28(22)34)40-26(15-21)23(18-8-5-4-6-9-18)17-38-30(41)19-12-20(16-39-31(35)36)29(37)27(13-19)43-3/h4-8,10-16,18,23,31,42H,9,17,37H2,1-3H3,(H,38,41)/b39-16+
InChIKeyUCMYIXZARRIYML-RBWYEQHESA-N
MW629.54 g/mol
LogP7.16
Rot. Bonds10

About 4-amino-N-[2-cyclohexa-2,4-dien-1-yl-2-[6-(2,3-dichlorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide

4-amino-N-[2-cyclohexa-2,4-dien-1-yl-2-[6-(2,3-dichlorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide (PubChem CID 169265072) has the molecular formula C32H32Cl2F2N4O3 and a molecular weight of 629.54 g/mol. Its IUPAC name is 4-amino-N-[2-cyclohexa-2,4-dien-1-yl-2-[6-(2,3-dichlorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide.

Molecular Properties

Compound Name4-amino-N-[2-cyclohexa-2,4-dien-1-yl-2-[6-(2,3-dichlorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide
PubChem CID169265072
Molecular FormulaC32H32Cl2F2N4O3
Molecular Weight629.54 g/mol
Exact Mass628.18
IUPAC Name4-amino-N-[2-cyclohexa-2,4-dien-1-yl-2-[6-(2,3-dichlorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide
SMILESCOc1cc(C(=O)NCC(c2cc(C(C)(C)O)cc(-c3cccc(Cl)c3Cl)n2)C2C=CC=CC2)cc(/C=N/C(F)F)c1N
InChIInChI=1S/C32H32Cl2F2N4O3/c1-32(2,42)21-14-25(22-10-7-11-24(33)28(22)34)40-26(15-21)23(18-8-5-4-6-9-18)17-38-30(41)19-12-20(16-39-31(35)36)29(37)27(13-19)43-3/h4-8,10-16,18,23,31,42H,9,17,37H2,1-3H3,(H,38,41)/b39-16+
InChIKeyUCMYIXZARRIYML-RBWYEQHESA-N
XLogP7.16
TPSA109.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.54
LogP ≤ 57.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]-3-methoxy-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
CID 69181155
4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]-3-methoxy-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]benzamide
CID 69181159
5-[[[4-[2-(2,3-Dichlorophenyl)ethyl-sulfinatoamino]-3-methoxybenzoyl]amino]methyl]-2-(trifluoromethyl)pyridine
CID 69181161
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl]-3-methoxy-4-(2-oxopyrrolidin-1-yl)benzamide
CID 117924334
4-acetamido-N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)pyridin-2-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxybenzamide
CID 117924848
N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]pyridin-2-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide
CID 117936717
N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)pyridin-2-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide
CID 117936721
N-[2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)pyridin-2-yl]-3,3,3-trifluoro-2-hydroxypropyl]-4-(methanesulfonamido)-3-methoxybenzamide
CID 117936800
N-[2-[6-(3-chloro-4-fluorophenyl)-4-propan-2-ylpyridin-2-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide
CID 123399766
N-[2-[6-(3-chloro-4-fluorophenyl)-4-[2-(methylamino)propan-2-yl]pyridin-2-yl]-3,3,3-trifluoropropyl]-8-methoxyquinoline-6-carboxamide
CID 139444453
4-acetamido-N-[(2S)-2-[4-(2-aminopropan-2-yl)-6-(3-chloro-4-fluorophenyl)pyridin-2-yl]-3,3,3-trifluoro-2-hydroxypropyl]-3-methoxybenzamide
CID 144796341
4-amino-3-[(Z)-2-aminoprop-1-enyl]-N-[2-cyclopropyl-2-[6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-5-methoxybenzamide
CID 156896019

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-cyclohexa-2,4-dien-1-yl-2-[6-(2,3-dichlorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide?
The IUPAC name of 4-amino-N-[2-cyclohexa-2,4-dien-1-yl-2-[6-(2,3-dichlorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide (CID 169265072) is 4-amino-N-[2-cyclohexa-2,4-dien-1-yl-2-[6-(2,3-dichlorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide.
What is the SMILES notation for 4-amino-N-[2-cyclohexa-2,4-dien-1-yl-2-[6-(2,3-dichlorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide?
The canonical SMILES for 4-amino-N-[2-cyclohexa-2,4-dien-1-yl-2-[6-(2,3-dichlorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide is COc1cc(C(=O)NCC(c2cc(C(C)(C)O)cc(-c3cccc(Cl)c3Cl)n2)C2C=CC=CC2)cc(/C=N/C(F)F)c1N.
What is the InChIKey of 4-amino-N-[2-cyclohexa-2,4-dien-1-yl-2-[6-(2,3-dichlorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide?
The InChIKey is UCMYIXZARRIYML-RBWYEQHESA-N. The full InChI is InChI=1S/C32H32Cl2F2N4O3/c1-32(2,42)21-14-25(22-10-7-11-24(33)28(22)34)40-26(15-21)23(18-8-5-4-6-9-18)17-38-30(41)19-12-20(16-39-31(35)36)29(37)27(13-19)43-3/h4-8,10-16,18,23,31,42H,9,17,37H2,1-3H3,(H,38,41)/b39-16+.
What are the key properties of 4-amino-N-[2-cyclohexa-2,4-dien-1-yl-2-[6-(2,3-dichlorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide?
4-amino-N-[2-cyclohexa-2,4-dien-1-yl-2-[6-(2,3-dichlorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide has a molecular weight of 629.54 g/mol, XLogP of 7.16, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-cyclohexa-2,4-dien-1-yl-2-[6-(2,3-dichlorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]ethyl]-3-[(E)-difluoromethyliminomethyl]-5-methoxybenzamide is sourced from PubChem (CID 169265072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).