N-[3-[2-[2-chloro-6-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-methoxyphenyl]-4-cyano-N-methylbenzamide

C29H22ClF7N2O3 — CID 159756517

IUPACN-[3-[2-[2-chloro-6-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-methoxyphenyl]-4-cyano-N-methylbenzamide
SMILESCCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(Cl)c1CC(=O)c1cccc(N(C)C(=O)c2ccc(C#N)cc2)c1OC
InChIInChI=1S/C29H22ClF7N2O3/c1-4-17-12-19(27(31,28(32,33)34)29(35,36)37)13-22(30)21(17)14-24(40)20-6-5-7-23(25(20)42-3)39(2)26(41)18-10-8-16(15-38)9-11-18/h5-13H,4,14H2,1-3H3
InChIKeyNEIHHMUNEYEXPU-UHFFFAOYSA-N
MW614.95 g/mol
LogP7.77
Rot. Bonds8

About N-[3-[2-[2-chloro-6-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-methoxyphenyl]-4-cyano-N-methylbenzamide

N-[3-[2-[2-chloro-6-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-methoxyphenyl]-4-cyano-N-methylbenzamide (PubChem CID 159756517) has the molecular formula C29H22ClF7N2O3 and a molecular weight of 614.95 g/mol. Its IUPAC name is N-[3-[2-[2-chloro-6-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-methoxyphenyl]-4-cyano-N-methylbenzamide.

Molecular Properties

Compound NameN-[3-[2-[2-chloro-6-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-methoxyphenyl]-4-cyano-N-methylbenzamide
PubChem CID159756517
Molecular FormulaC29H22ClF7N2O3
Molecular Weight614.95 g/mol
Exact Mass614.12
IUPAC NameN-[3-[2-[2-chloro-6-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-methoxyphenyl]-4-cyano-N-methylbenzamide
SMILESCCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(Cl)c1CC(=O)c1cccc(N(C)C(=O)c2ccc(C#N)cc2)c1OC
InChIInChI=1S/C29H22ClF7N2O3/c1-4-17-12-19(27(31,28(32,33)34)29(35,36)37)13-22(30)21(17)14-24(40)20-6-5-7-23(25(20)42-3)39(2)26(41)18-10-8-16(15-38)9-11-18/h5-13H,4,14H2,1-3H3
InChIKeyNEIHHMUNEYEXPU-UHFFFAOYSA-N
XLogP7.77
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.95
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyano-N-ethyl-N-[3-[2-[2-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]acetyl]-2-methoxyphenyl]benzamide
CID 161195509
N-[2-bromo-6-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[(4-cyanobenzoyl)-methylamino]-2-methoxybenzamide
CID 118448945
3-[(4-cyanobenzoyl)-ethylamino]-N-[2-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-2-methoxybenzamide
CID 154622946
N-[3-[2-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-fluorophenyl]-4-fluoro-N-methylbenzamide
CID 159880474
N-chloro-3-[(4-cyanobenzoyl)-methylamino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethyl)phenyl]benzamide
CID 87289141
N-[3-[2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-fluorophenyl]-N-ethyl-2-methylbenzamide
CID 149476601
3-[benzoyl(methyl)amino]-N-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]-2-fluorobenzamide
CID 87288766
N-[2-bromo-6-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[(4-cyanobenzoyl)-ethylamino]-2-methoxy-5-methylcyclohexa-1,3-diene-1-carboxamide
CID 139565682
3-[(4-cyanobenzoyl)amino]-N-[2-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-hydroxyphenyl]-2-methoxybenzamide
CID 155051797
2-methoxy-3-[methyl(pyridine-4-carbonyl)amino]benzoic acid
CID 118197921
N-(4-cyanophenyl)-3-methoxy-N-methylbenzamide
CID 62982758
N-[3-[[2,6-dibromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)cyclohexa-2,4-dien-1-yl]-methylcarbamoyl]-2-methoxyphenyl]-N-methylpyridine-4-carboxamide
CID 134388623

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-chloro-6-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-methoxyphenyl]-4-cyano-N-methylbenzamide?
The IUPAC name of N-[3-[2-[2-chloro-6-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-methoxyphenyl]-4-cyano-N-methylbenzamide (CID 159756517) is N-[3-[2-[2-chloro-6-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-methoxyphenyl]-4-cyano-N-methylbenzamide.
What is the SMILES notation for N-[3-[2-[2-chloro-6-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-methoxyphenyl]-4-cyano-N-methylbenzamide?
The canonical SMILES for N-[3-[2-[2-chloro-6-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-methoxyphenyl]-4-cyano-N-methylbenzamide is CCc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(Cl)c1CC(=O)c1cccc(N(C)C(=O)c2ccc(C#N)cc2)c1OC.
What is the InChIKey of N-[3-[2-[2-chloro-6-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-methoxyphenyl]-4-cyano-N-methylbenzamide?
The InChIKey is NEIHHMUNEYEXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClF7N2O3/c1-4-17-12-19(27(31,28(32,33)34)29(35,36)37)13-22(30)21(17)14-24(40)20-6-5-7-23(25(20)42-3)39(2)26(41)18-10-8-16(15-38)9-11-18/h5-13H,4,14H2,1-3H3.
What are the key properties of N-[3-[2-[2-chloro-6-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-methoxyphenyl]-4-cyano-N-methylbenzamide?
N-[3-[2-[2-chloro-6-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-methoxyphenyl]-4-cyano-N-methylbenzamide has a molecular weight of 614.95 g/mol, XLogP of 7.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-chloro-6-ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-methoxyphenyl]-4-cyano-N-methylbenzamide is sourced from PubChem (CID 159756517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).