N-[(3S,4R)-1-(4-acetylbenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide;4-methylpyridine-2-carboxylic acid;N-methyl-3-(trifluoromethyl)benzamide

C45H40Cl2F6N4O7 — CID 157388627

IUPACN-[(3S,4R)-1-(4-acetylbenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide;4-methylpyridine-2-carboxylic acid;N-methyl-3-(trifluoromethyl)benzamide
SMILESCNC(=O)c1cccc(C(F)(F)F)c1.COc1ccc(C(=O)N(C)[C@@H]2CN(C(=O)c3ccc(C(C)=O)cc3)C[C@H]2c2ccc(Cl)c(Cl)c2)cc1C(F)(F)F.Cc1ccnc(C(=O)O)c1
InChIInChI=1S/C29H25Cl2F3N2O4.C9H8F3NO.C7H7NO2/c1-16(37)17-4-6-18(7-5-17)28(39)36-14-21(19-8-10-23(30)24(31)13-19)25(15-36)35(2)27(38)20-9-11-26(40-3)22(12-20)29(32,33)34;1-13-8(14)6-3-2-4-7(5-6)9(10,11)12;1-5-2-3-8-6(4-5)7(9)10/h4-13,21,25H,14-15H2,1-3H3;2-5H,1H3,(H,13,14);2-4H,1H3,(H,9,10)/t21-,25+;;/m0../s1
InChIKeyBLSRYPAKROYGFC-HHWDHNCQSA-N
MW933.73 g/mol
LogP9.76
Rot. Bonds8

About N-[(3S,4R)-1-(4-acetylbenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide;4-methylpyridine-2-carboxylic acid;N-methyl-3-(trifluoromethyl)benzamide

N-[(3S,4R)-1-(4-acetylbenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide;4-methylpyridine-2-carboxylic acid;N-methyl-3-(trifluoromethyl)benzamide (PubChem CID 157388627) has the molecular formula C45H40Cl2F6N4O7 and a molecular weight of 933.73 g/mol. Its IUPAC name is N-[(3S,4R)-1-(4-acetylbenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide;4-methylpyridine-2-carboxylic acid;N-methyl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-(4-acetylbenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide;4-methylpyridine-2-carboxylic acid;N-methyl-3-(trifluoromethyl)benzamide
PubChem CID157388627
Molecular FormulaC45H40Cl2F6N4O7
Molecular Weight933.73 g/mol
Exact Mass932.22
IUPAC NameN-[(3S,4R)-1-(4-acetylbenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide;4-methylpyridine-2-carboxylic acid;N-methyl-3-(trifluoromethyl)benzamide
SMILESCNC(=O)c1cccc(C(F)(F)F)c1.COc1ccc(C(=O)N(C)[C@@H]2CN(C(=O)c3ccc(C(C)=O)cc3)C[C@H]2c2ccc(Cl)c(Cl)c2)cc1C(F)(F)F.Cc1ccnc(C(=O)O)c1
InChIInChI=1S/C29H25Cl2F3N2O4.C9H8F3NO.C7H7NO2/c1-16(37)17-4-6-18(7-5-17)28(39)36-14-21(19-8-10-23(30)24(31)13-19)25(15-36)35(2)27(38)20-9-11-26(40-3)22(12-20)29(32,33)34;1-13-8(14)6-3-2-4-7(5-6)9(10,11)12;1-5-2-3-8-6(4-5)7(9)10/h4-13,21,25H,14-15H2,1-3H3;2-5H,1H3,(H,13,14);2-4H,1H3,(H,9,10)/t21-,25+;;/m0../s1
InChIKeyBLSRYPAKROYGFC-HHWDHNCQSA-N
XLogP9.76
TPSA146.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.73
LogP ≤ 59.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(3S,4R)-1-(4-acetylbenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide;4-methylpyridine-2-carboxylic acid;N-methyl-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(4-acetylbenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide;4-methylpyridine-2-carboxylic acid;N-methyl-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(3S,4R)-1-(4-acetylbenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide;4-methylpyridine-2-carboxylic acid;N-methyl-3-(trifluoromethyl)benzamide (CID 157388627) is N-[(3S,4R)-1-(4-acetylbenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide;4-methylpyridine-2-carboxylic acid;N-methyl-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(3S,4R)-1-(4-acetylbenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide;4-methylpyridine-2-carboxylic acid;N-methyl-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3S,4R)-1-(4-acetylbenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide;4-methylpyridine-2-carboxylic acid;N-methyl-3-(trifluoromethyl)benzamide is CNC(=O)c1cccc(C(F)(F)F)c1.COc1ccc(C(=O)N(C)[C@@H]2CN(C(=O)c3ccc(C(C)=O)cc3)C[C@H]2c2ccc(Cl)c(Cl)c2)cc1C(F)(F)F.Cc1ccnc(C(=O)O)c1.
What is the InChIKey of N-[(3S,4R)-1-(4-acetylbenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide;4-methylpyridine-2-carboxylic acid;N-methyl-3-(trifluoromethyl)benzamide?
The InChIKey is BLSRYPAKROYGFC-HHWDHNCQSA-N. The full InChI is InChI=1S/C29H25Cl2F3N2O4.C9H8F3NO.C7H7NO2/c1-16(37)17-4-6-18(7-5-17)28(39)36-14-21(19-8-10-23(30)24(31)13-19)25(15-36)35(2)27(38)20-9-11-26(40-3)22(12-20)29(32,33)34;1-13-8(14)6-3-2-4-7(5-6)9(10,11)12;1-5-2-3-8-6(4-5)7(9)10/h4-13,21,25H,14-15H2,1-3H3;2-5H,1H3,(H,13,14);2-4H,1H3,(H,9,10)/t21-,25+;;/m0../s1.
What are the key properties of N-[(3S,4R)-1-(4-acetylbenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide;4-methylpyridine-2-carboxylic acid;N-methyl-3-(trifluoromethyl)benzamide?
N-[(3S,4R)-1-(4-acetylbenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide;4-methylpyridine-2-carboxylic acid;N-methyl-3-(trifluoromethyl)benzamide has a molecular weight of 933.73 g/mol, XLogP of 9.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-(4-acetylbenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide;4-methylpyridine-2-carboxylic acid;N-methyl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 157388627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).