N-[(3S,4R)-1-(3-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide

C28H22Cl2F3N3O3 — CID 58009302

IUPACN-[(3S,4R)-1-(3-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(C(=O)N(C)[C@@H]2CN(C(=O)c3cccc(C#N)c3)C[C@H]2c2ccc(Cl)c(Cl)c2)cc1C(F)(F)F
InChIInChI=1S/C28H22Cl2F3N3O3/c1-35(26(37)19-7-9-25(39-2)21(11-19)28(31,32)33)24-15-36(27(38)18-5-3-4-16(10-18)13-34)14-20(24)17-6-8-22(29)23(30)12-17/h3-12,20,24H,14-15H2,1-2H3/t20-,24+/m0/s1
InChIKeyNCNYUILMVAODRP-GBXCKJPGSA-N
MW576.40 g/mol
LogP6.27
Rot. Bonds5

About N-[(3S,4R)-1-(3-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide

N-[(3S,4R)-1-(3-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide (PubChem CID 58009302) has the molecular formula C28H22Cl2F3N3O3 and a molecular weight of 576.40 g/mol. Its IUPAC name is N-[(3S,4R)-1-(3-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-(3-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide
PubChem CID58009302
Molecular FormulaC28H22Cl2F3N3O3
Molecular Weight576.40 g/mol
Exact Mass575.10
IUPAC NameN-[(3S,4R)-1-(3-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(C(=O)N(C)[C@@H]2CN(C(=O)c3cccc(C#N)c3)C[C@H]2c2ccc(Cl)c(Cl)c2)cc1C(F)(F)F
InChIInChI=1S/C28H22Cl2F3N3O3/c1-35(26(37)19-7-9-25(39-2)21(11-19)28(31,32)33)24-15-36(27(38)18-5-3-4-16(10-18)13-34)14-20(24)17-6-8-22(29)23(30)12-17/h3-12,20,24H,14-15H2,1-2H3/t20-,24+/m0/s1
InChIKeyNCNYUILMVAODRP-GBXCKJPGSA-N
XLogP6.27
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.40
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4S)-4-(3,4-dichlorophenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide
CID 143912988
N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-(1-ethylsulfonylpiperidine-4-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide
CID 44545515
N-[4-(4-chlorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide
CID 67025677
[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 59394860
4-[(3S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]benzonitrile
CID 143971899
N-[4-(4-chlorophenyl)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide;N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide
CID 87241696
4-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-2-methylbenzonitrile
CID 45280523
4-chloro-N-[(3S,4R)-4-(4-chlorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)benzamide
CID 44545657
N-[(3S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-3-fluoro-N-methyl-4-(trifluoromethyl)benzamide
CID 143913098
6-cyano-N-[(3S,4R)-1-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methyl-2H-pyridine-1-carboxamide
CID 67026268
[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 87313937
2H-benzotriazol-5-yl-[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]methanone
CID 59394863

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(3-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(3S,4R)-1-(3-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide (CID 58009302) is N-[(3S,4R)-1-(3-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(3S,4R)-1-(3-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3S,4R)-1-(3-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide is COc1ccc(C(=O)N(C)[C@@H]2CN(C(=O)c3cccc(C#N)c3)C[C@H]2c2ccc(Cl)c(Cl)c2)cc1C(F)(F)F.
What is the InChIKey of N-[(3S,4R)-1-(3-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide?
The InChIKey is NCNYUILMVAODRP-GBXCKJPGSA-N. The full InChI is InChI=1S/C28H22Cl2F3N3O3/c1-35(26(37)19-7-9-25(39-2)21(11-19)28(31,32)33)24-15-36(27(38)18-5-3-4-16(10-18)13-34)14-20(24)17-6-8-22(29)23(30)12-17/h3-12,20,24H,14-15H2,1-2H3/t20-,24+/m0/s1.
What are the key properties of N-[(3S,4R)-1-(3-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide?
N-[(3S,4R)-1-(3-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide has a molecular weight of 576.40 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-(3-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58009302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).