N-[(3R,4R)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-2-fluoro-N-methyl-3-(trifluoromethyl)benzamide

C25H26Cl2F4N4O4S — CID 44546074

IUPACN-[(3R,4R)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-2-fluoro-N-methyl-3-(trifluoromethyl)benzamide
SMILESCN(C(=O)c1cccc(C(F)(F)F)c1F)[C@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H26Cl2F4N4O4S/c1-32(23(36)16-4-3-5-18(22(16)28)25(29,30)31)21-14-34(13-17(21)15-6-7-19(26)20(27)12-15)24(37)33-8-10-35(11-9-33)40(2,38)39/h3-7,12,17,21H,8-11,13-14H2,1-2H3/t17-,21-/m0/s1
InChIKeyADLRAZXRIPEVIZ-UWJYYQICSA-N
MW625.47 g/mol
LogP4.39
Rot. Bonds4

About N-[(3R,4R)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-2-fluoro-N-methyl-3-(trifluoromethyl)benzamide

N-[(3R,4R)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-2-fluoro-N-methyl-3-(trifluoromethyl)benzamide (PubChem CID 44546074) has the molecular formula C25H26Cl2F4N4O4S and a molecular weight of 625.47 g/mol. Its IUPAC name is N-[(3R,4R)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-2-fluoro-N-methyl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(3R,4R)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-2-fluoro-N-methyl-3-(trifluoromethyl)benzamide
PubChem CID44546074
Molecular FormulaC25H26Cl2F4N4O4S
Molecular Weight625.47 g/mol
Exact Mass624.10
IUPAC NameN-[(3R,4R)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-2-fluoro-N-methyl-3-(trifluoromethyl)benzamide
SMILESCN(C(=O)c1cccc(C(F)(F)F)c1F)[C@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H26Cl2F4N4O4S/c1-32(23(36)16-4-3-5-18(22(16)28)25(29,30)31)21-14-34(13-17(21)15-6-7-19(26)20(27)12-15)24(37)33-8-10-35(11-9-33)40(2,38)39/h3-7,12,17,21H,8-11,13-14H2,1-2H3/t17-,21-/m0/s1
InChIKeyADLRAZXRIPEVIZ-UWJYYQICSA-N
XLogP4.39
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.47
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-2-fluoro-N-methyl-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(3R,4R)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-2-fluoro-N-methyl-3-(trifluoromethyl)benzamide (CID 44546074) is N-[(3R,4R)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-2-fluoro-N-methyl-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(3R,4R)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-2-fluoro-N-methyl-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3R,4R)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-2-fluoro-N-methyl-3-(trifluoromethyl)benzamide is CN(C(=O)c1cccc(C(F)(F)F)c1F)[C@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(3R,4R)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-2-fluoro-N-methyl-3-(trifluoromethyl)benzamide?
The InChIKey is ADLRAZXRIPEVIZ-UWJYYQICSA-N. The full InChI is InChI=1S/C25H26Cl2F4N4O4S/c1-32(23(36)16-4-3-5-18(22(16)28)25(29,30)31)21-14-34(13-17(21)15-6-7-19(26)20(27)12-15)24(37)33-8-10-35(11-9-33)40(2,38)39/h3-7,12,17,21H,8-11,13-14H2,1-2H3/t17-,21-/m0/s1.
What are the key properties of N-[(3R,4R)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-2-fluoro-N-methyl-3-(trifluoromethyl)benzamide?
N-[(3R,4R)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-2-fluoro-N-methyl-3-(trifluoromethyl)benzamide has a molecular weight of 625.47 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-2-fluoro-N-methyl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 44546074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).