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

C27H22Cl2F4N2O3 — CID 87241541

IUPACN-[(3S,4R)-4-(3,4-dichlorophenyl)-3-(4-fluorobenzoyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(C(=O)N(C)[C@]2(C(=O)c3ccc(F)cc3)CNC[C@H]2c2ccc(Cl)c(Cl)c2)cc1C(F)(F)F
InChIInChI=1S/C27H22Cl2F4N2O3/c1-35(25(37)17-6-10-23(38-2)19(11-17)27(31,32)33)26(24(36)15-3-7-18(30)8-4-15)14-34-13-20(26)16-5-9-21(28)22(29)12-16/h3-12,20,34H,13-14H2,1-2H3/t20-,26+/m0/s1
InChIKeyBFVDEACSEXONLF-RXFWQSSRSA-N
MW569.38 g/mol
LogP6.24
Rot. Bonds6

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

N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-(4-fluorobenzoyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide (PubChem CID 87241541) has the molecular formula C27H22Cl2F4N2O3 and a molecular weight of 569.38 g/mol. Its IUPAC name is N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-(4-fluorobenzoyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(3,4-dichlorophenyl)-3-(4-fluorobenzoyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide
PubChem CID87241541
Molecular FormulaC27H22Cl2F4N2O3
Molecular Weight569.38 g/mol
Exact Mass568.09
IUPAC NameN-[(3S,4R)-4-(3,4-dichlorophenyl)-3-(4-fluorobenzoyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(C(=O)N(C)[C@]2(C(=O)c3ccc(F)cc3)CNC[C@H]2c2ccc(Cl)c(Cl)c2)cc1C(F)(F)F
InChIInChI=1S/C27H22Cl2F4N2O3/c1-35(25(37)17-6-10-23(38-2)19(11-17)27(31,32)33)26(24(36)15-3-7-18(30)8-4-15)14-34-13-20(26)16-5-9-21(28)22(29)12-16/h3-12,20,34H,13-14H2,1-2H3/t20-,26+/m0/s1
InChIKeyBFVDEACSEXONLF-RXFWQSSRSA-N
XLogP6.24
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.38
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S,4R)-3-(4-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N,6-dimethylpyridine-3-carboxamide
CID 67025770
N-[(3R,4S)-4-(4-chloro-2-methylphenyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide
CID 58009216
N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-(1-ethylsulfonylpiperidine-4-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide
CID 44545515
(4-fluorophenyl) N-[(3R,4S)-3-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 67325061
N-[(3S,4R)-1-(3-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide
CID 58009302
(4-fluorophenyl) N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-[(2S)-4-oxoazetidine-2-carbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 67325921
N-[4-(4-chlorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide
CID 67025677
1-[4-methoxy-3-(trifluoromethyl)phenyl]-2-methylpropan-1-one
CID 146008941
[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 59394860
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
(4-fluorophenyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[1-(oxane-4-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 67325023
[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(3,3-difluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 123777176

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-(4-fluorobenzoyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-(4-fluorobenzoyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide (CID 87241541) is N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-(4-fluorobenzoyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-(4-fluorobenzoyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-(4-fluorobenzoyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide is COc1ccc(C(=O)N(C)[C@]2(C(=O)c3ccc(F)cc3)CNC[C@H]2c2ccc(Cl)c(Cl)c2)cc1C(F)(F)F.
What is the InChIKey of N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-(4-fluorobenzoyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide?
The InChIKey is BFVDEACSEXONLF-RXFWQSSRSA-N. The full InChI is InChI=1S/C27H22Cl2F4N2O3/c1-35(25(37)17-6-10-23(38-2)19(11-17)27(31,32)33)26(24(36)15-3-7-18(30)8-4-15)14-34-13-20(26)16-5-9-21(28)22(29)12-16/h3-12,20,34H,13-14H2,1-2H3/t20-,26+/m0/s1.
What are the key properties of N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-(4-fluorobenzoyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide?
N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-(4-fluorobenzoyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide has a molecular weight of 569.38 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-(4-fluorobenzoyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 87241541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).