2-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]acetamide

C27H30F6N4O4S — CID 52947953

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]acetamide
SMILESCN(C(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccccc1
InChIInChI=1S/C27H30F6N4O4S/c1-34(24(38)14-18-12-20(26(28,29)30)15-21(13-18)27(31,32)33)23-17-36(16-22(23)19-6-4-3-5-7-19)25(39)35-8-10-37(11-9-35)42(2,40)41/h3-7,12-13,15,22-23H,8-11,14,16-17H2,1-2H3/t22-,23+/m1/s1
InChIKeyIVXWNDLODFSHGE-PKTZIBPZSA-N
MW620.62 g/mol
LogP3.89
Rot. Bonds5

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]acetamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]acetamide (PubChem CID 52947953) has the molecular formula C27H30F6N4O4S and a molecular weight of 620.62 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]acetamide
PubChem CID52947953
Molecular FormulaC27H30F6N4O4S
Molecular Weight620.62 g/mol
Exact Mass620.19
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]acetamide
SMILESCN(C(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccccc1
InChIInChI=1S/C27H30F6N4O4S/c1-34(24(38)14-18-12-20(26(28,29)30)15-21(13-18)27(31,32)33)23-17-36(16-22(23)19-6-4-3-5-7-19)25(39)35-8-10-37(11-9-35)42(2,40)41/h3-7,12-13,15,22-23H,8-11,14,16-17H2,1-2H3/t22-,23+/m1/s1
InChIKeyIVXWNDLODFSHGE-PKTZIBPZSA-N
XLogP3.89
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.62
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]acetamide?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]acetamide (CID 52947953) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]acetamide is CN(C(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccccc1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]acetamide?
The InChIKey is IVXWNDLODFSHGE-PKTZIBPZSA-N. The full InChI is InChI=1S/C27H30F6N4O4S/c1-34(24(38)14-18-12-20(26(28,29)30)15-21(13-18)27(31,32)33)23-17-36(16-22(23)19-6-4-3-5-7-19)25(39)35-8-10-37(11-9-35)42(2,40)41/h3-7,12-13,15,22-23H,8-11,14,16-17H2,1-2H3/t22-,23+/m1/s1.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]acetamide?
2-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]acetamide has a molecular weight of 620.62 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]acetamide is sourced from PubChem (CID 52947953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).