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

C30H25Cl2F3N4O4 — CID 143912988

IUPACN-[(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
SMILESCOc1ccc(C(=O)N(C)C2CN(C(=O)c3ccc(-c4nc(C)no4)cc3)C[C@@H]2c2ccc(Cl)c(Cl)c2)cc1C(F)(F)F
InChIInChI=1S/C30H25Cl2F3N4O4/c1-16-36-27(43-37-16)17-4-6-18(7-5-17)29(41)39-14-21(19-8-10-23(31)24(32)13-19)25(15-39)38(2)28(40)20-9-11-26(42-3)22(12-20)30(33,34)35/h4-13,21,25H,14-15H2,1-3H3/t21-,25?/m1/s1
InChIKeyPACWPOAKCNXMRY-JGKWMGOWSA-N
MW633.45 g/mol
LogP6.76
Rot. Bonds6

About 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

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 (PubChem CID 143912988) has the molecular formula C30H25Cl2F3N4O4 and a molecular weight of 633.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID143912988
Molecular FormulaC30H25Cl2F3N4O4
Molecular Weight633.45 g/mol
Exact Mass632.12
IUPAC NameN-[(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
SMILESCOc1ccc(C(=O)N(C)C2CN(C(=O)c3ccc(-c4nc(C)no4)cc3)C[C@@H]2c2ccc(Cl)c(Cl)c2)cc1C(F)(F)F
InChIInChI=1S/C30H25Cl2F3N4O4/c1-16-36-27(43-37-16)17-4-6-18(7-5-17)29(41)39-14-21(19-8-10-23(31)24(32)13-19)25(15-39)38(2)28(40)20-9-11-26(42-3)22(12-20)30(33,34)35/h4-13,21,25H,14-15H2,1-3H3/t21-,25?/m1/s1
InChIKeyPACWPOAKCNXMRY-JGKWMGOWSA-N
XLogP6.76
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.45
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3S,4R)-1-(3-cyanobenzoyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide
CID 58009302
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
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
[(3S,4R)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 59394860
5-[4-(3,4-dichlorophenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]pyrrolidin-3-yl]-4-ethoxypyridine-3-carbonitrile
CID 25184228
[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidin-1-yl]-[4-(1,3,4-oxadiazol-2-yl)phenyl]methanone
CID 87313863
N-[(3S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-3-fluoro-N-methyl-4-(trifluoromethyl)benzamide
CID 143913098
4-chloro-N-[(3S,4R)-4-(4-chlorophenyl)-1-(piperidine-4-carbonyl)pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)benzamide
CID 44545657
2,2,2-trichloroethyl (3R,4S)-3-(3,4-dichlorophenyl)-4-[[2-[4-methoxy-3-(trifluoromethyl)phenyl]-2-oxoethyl]amino]pyrrolidine-1-carboxylate
CID 87241670
tert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[(4-methoxybenzoyl)-methylamino]piperidine-1-carboxylate
CID 86631352
(3R,4R)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylic acid
CID 87627410

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C(=O)N(C)C2CN(C(=O)c3ccc(-c4nc(C)no4)cc3)C[C@@H]2c2ccc(Cl)c(Cl)c2)cc1C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is PACWPOAKCNXMRY-JGKWMGOWSA-N. The full InChI is InChI=1S/C30H25Cl2F3N4O4/c1-16-36-27(43-37-16)17-4-6-18(7-5-17)29(41)39-14-21(19-8-10-23(31)24(32)13-19)25(15-39)38(2)28(40)20-9-11-26(42-3)22(12-20)30(33,34)35/h4-13,21,25H,14-15H2,1-3H3/t21-,25?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 633.45 g/mol, XLogP of 6.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143912988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).