N-[2-[(4-chlorophenyl)methylamino]-1-[2-(methylamino)-3-pyridinyl]-2-oxoethyl]-N-(2,2-difluoroethyl)-3-(4-hydroxyphenyl)propanamide

C26H27ClF2N4O3 — CID 176686992

IUPACN-[2-[(4-chlorophenyl)methylamino]-1-[2-(methylamino)-3-pyridinyl]-2-oxoethyl]-N-(2,2-difluoroethyl)-3-(4-hydroxyphenyl)propanamide
SMILESCNc1ncccc1C(C(=O)NCc1ccc(Cl)cc1)N(CC(F)F)C(=O)CCc1ccc(O)cc1
InChIInChI=1S/C26H27ClF2N4O3/c1-30-25-21(3-2-14-31-25)24(26(36)32-15-18-4-9-19(27)10-5-18)33(16-22(28)29)23(35)13-8-17-6-11-20(34)12-7-17/h2-7,9-12,14,22,24,34H,8,13,15-16H2,1H3,(H,30,31)(H,32,36)
InChIKeyGPBQCYGNRVHNQO-UHFFFAOYSA-N
MW516.98 g/mol
LogP4.57
Rot. Bonds11

About N-[2-[(4-chlorophenyl)methylamino]-1-[2-(methylamino)-3-pyridinyl]-2-oxoethyl]-N-(2,2-difluoroethyl)-3-(4-hydroxyphenyl)propanamide

N-[2-[(4-chlorophenyl)methylamino]-1-[2-(methylamino)-3-pyridinyl]-2-oxoethyl]-N-(2,2-difluoroethyl)-3-(4-hydroxyphenyl)propanamide (PubChem CID 176686992) has the molecular formula C26H27ClF2N4O3 and a molecular weight of 516.98 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)methylamino]-1-[2-(methylamino)-3-pyridinyl]-2-oxoethyl]-N-(2,2-difluoroethyl)-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

Compound NameN-[2-[(4-chlorophenyl)methylamino]-1-[2-(methylamino)-3-pyridinyl]-2-oxoethyl]-N-(2,2-difluoroethyl)-3-(4-hydroxyphenyl)propanamide
PubChem CID176686992
Molecular FormulaC26H27ClF2N4O3
Molecular Weight516.98 g/mol
Exact Mass516.17
IUPAC NameN-[2-[(4-chlorophenyl)methylamino]-1-[2-(methylamino)-3-pyridinyl]-2-oxoethyl]-N-(2,2-difluoroethyl)-3-(4-hydroxyphenyl)propanamide
SMILESCNc1ncccc1C(C(=O)NCc1ccc(Cl)cc1)N(CC(F)F)C(=O)CCc1ccc(O)cc1
InChIInChI=1S/C26H27ClF2N4O3/c1-30-25-21(3-2-14-31-25)24(26(36)32-15-18-4-9-19(27)10-5-18)33(16-22(28)29)23(35)13-8-17-6-11-20(34)12-7-17/h2-7,9-12,14,22,24,34H,8,13,15-16H2,1H3,(H,30,31)(H,32,36)
InChIKeyGPBQCYGNRVHNQO-UHFFFAOYSA-N
XLogP4.57
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.98
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,2-difluoroethyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]-3-(4-hydroxyphenyl)propanamide
CID 176686999
N-[2-(benzylamino)-1-(2-methyl-3-oxo-1,3-thiazolidin-3-ium-4-yl)-2-oxoethyl]-N-(2,2-difluoroethyl)-3-(4-hydroxyphenyl)propanamide
CID 176686532
2-[(4-chlorophenyl)methyl-(3-phenylpropanoyl)amino]-N-(pyridin-3-ylmethyl)propanamide
CID 133149502
N-[(4-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 133215178
N-[(4-chlorophenyl)methyl]-2-[ethyl(methyl)amino]-2-phenylacetamide
CID 71933759
N-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-cyclopropyl-3-(4-hydroxyphenyl)propanamide
CID 176686457
(2R)-2-(dimethylamino)-2-(2-fluorophenyl)-N-[2-(4-hydroxyphenyl)ethyl]acetamide
CID 97187682
N-[2-[(4-chlorophenyl)methylamino]-1-(2-methylsulfanyl-3-pyridinyl)-2-oxoethyl]-3-[4-[4-[2-[2-[(3Z)-3-hydrazinylidene-4-[2-[2-[4-(methylamino)phenoxy]ethoxy]ethylimino]butoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]-N-(oxan-4-ylmethyl)propanamide
CID 176687005
N-[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-(1-bicyclo[2.1.1]hexanyl)-3-(4-hydroxyphenyl)propanamide
CID 176687244
2-[acetyl-[(4-chlorophenyl)methyl]amino]-2-phenyl-N-(pyridin-4-ylmethyl)acetamide
CID 133237321
2-[benzyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide
CID 133213822
N-[(3,3-difluorocyclopentyl)methyl]-N-[2-[(4-fluorophenyl)methylamino]-2-oxo-1-phenylethyl]-3-(4-hydroxyphenyl)propanamide
CID 176687158

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)methylamino]-1-[2-(methylamino)-3-pyridinyl]-2-oxoethyl]-N-(2,2-difluoroethyl)-3-(4-hydroxyphenyl)propanamide?
The IUPAC name of N-[2-[(4-chlorophenyl)methylamino]-1-[2-(methylamino)-3-pyridinyl]-2-oxoethyl]-N-(2,2-difluoroethyl)-3-(4-hydroxyphenyl)propanamide (CID 176686992) is N-[2-[(4-chlorophenyl)methylamino]-1-[2-(methylamino)-3-pyridinyl]-2-oxoethyl]-N-(2,2-difluoroethyl)-3-(4-hydroxyphenyl)propanamide.
What is the SMILES notation for N-[2-[(4-chlorophenyl)methylamino]-1-[2-(methylamino)-3-pyridinyl]-2-oxoethyl]-N-(2,2-difluoroethyl)-3-(4-hydroxyphenyl)propanamide?
The canonical SMILES for N-[2-[(4-chlorophenyl)methylamino]-1-[2-(methylamino)-3-pyridinyl]-2-oxoethyl]-N-(2,2-difluoroethyl)-3-(4-hydroxyphenyl)propanamide is CNc1ncccc1C(C(=O)NCc1ccc(Cl)cc1)N(CC(F)F)C(=O)CCc1ccc(O)cc1.
What is the InChIKey of N-[2-[(4-chlorophenyl)methylamino]-1-[2-(methylamino)-3-pyridinyl]-2-oxoethyl]-N-(2,2-difluoroethyl)-3-(4-hydroxyphenyl)propanamide?
The InChIKey is GPBQCYGNRVHNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF2N4O3/c1-30-25-21(3-2-14-31-25)24(26(36)32-15-18-4-9-19(27)10-5-18)33(16-22(28)29)23(35)13-8-17-6-11-20(34)12-7-17/h2-7,9-12,14,22,24,34H,8,13,15-16H2,1H3,(H,30,31)(H,32,36).
What are the key properties of N-[2-[(4-chlorophenyl)methylamino]-1-[2-(methylamino)-3-pyridinyl]-2-oxoethyl]-N-(2,2-difluoroethyl)-3-(4-hydroxyphenyl)propanamide?
N-[2-[(4-chlorophenyl)methylamino]-1-[2-(methylamino)-3-pyridinyl]-2-oxoethyl]-N-(2,2-difluoroethyl)-3-(4-hydroxyphenyl)propanamide has a molecular weight of 516.98 g/mol, XLogP of 4.57, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chlorophenyl)methylamino]-1-[2-(methylamino)-3-pyridinyl]-2-oxoethyl]-N-(2,2-difluoroethyl)-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 176686992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).