2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4S)-4-(4-fluorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide

C29H33F7N4O4S — CID 52943090

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4S)-4-(4-fluorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
SMILESCN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C29H33F7N4O4S/c1-27(2,19-13-20(28(31,32)33)15-21(14-19)29(34,35)36)25(41)37(3)24-17-39(16-23(24)18-5-7-22(30)8-6-18)26(42)38-9-11-40(12-10-38)45(4,43)44/h5-8,13-15,23-24H,9-12,16-17H2,1-4H3/t23-,24+/m1/s1
InChIKeyKFKDZZIVWULHSW-RPWUZVMVSA-N
MW666.66 g/mol
LogP4.76
Rot. Bonds5

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4S)-4-(4-fluorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4S)-4-(4-fluorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide (PubChem CID 52943090) has the molecular formula C29H33F7N4O4S and a molecular weight of 666.66 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4S)-4-(4-fluorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4S)-4-(4-fluorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
PubChem CID52943090
Molecular FormulaC29H33F7N4O4S
Molecular Weight666.66 g/mol
Exact Mass666.21
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4S)-4-(4-fluorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
SMILESCN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C29H33F7N4O4S/c1-27(2,19-13-20(28(31,32)33)15-21(14-19)29(34,35)36)25(41)37(3)24-17-39(16-23(24)18-5-7-22(30)8-6-18)26(42)38-9-11-40(12-10-38)45(4,43)44/h5-8,13-15,23-24H,9-12,16-17H2,1-4H3/t23-,24+/m1/s1
InChIKeyKFKDZZIVWULHSW-RPWUZVMVSA-N
XLogP4.76
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.66
LogP ≤ 54.76
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-[(3R,4S)-4-(4-fluorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4S)-4-(4-fluorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide (CID 52943090) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4S)-4-(4-fluorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4S)-4-(4-fluorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4S)-4-(4-fluorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide is CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4S)-4-(4-fluorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide?
The InChIKey is KFKDZZIVWULHSW-RPWUZVMVSA-N. The full InChI is InChI=1S/C29H33F7N4O4S/c1-27(2,19-13-20(28(31,32)33)15-21(14-19)29(34,35)36)25(41)37(3)24-17-39(16-23(24)18-5-7-22(30)8-6-18)26(42)38-9-11-40(12-10-38)45(4,43)44/h5-8,13-15,23-24H,9-12,16-17H2,1-4H3/t23-,24+/m1/s1.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4S)-4-(4-fluorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide?
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4S)-4-(4-fluorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide has a molecular weight of 666.66 g/mol, XLogP of 4.76, 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-[(3R,4S)-4-(4-fluorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide is sourced from PubChem (CID 52943090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).