N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzamide

C25H26F6N4O4S — CID 52945657

IUPACN-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzamide
SMILESCS(=O)(=O)N1CCN(C(=O)N2C[C@H](NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccccc3)C2)CC1
InChIInChI=1S/C25H26F6N4O4S/c1-40(38,39)35-9-7-33(8-10-35)23(37)34-14-20(16-5-3-2-4-6-16)21(15-34)32-22(36)17-11-18(24(26,27)28)13-19(12-17)25(29,30)31/h2-6,11-13,20-21H,7-10,14-15H2,1H3,(H,32,36)/t20-,21+/m1/s1
InChIKeyPGQVGWJMCMVNIV-RTWAWAEBSA-N
MW592.56 g/mol
LogP3.62
Rot. Bonds4

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

N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 52945657) has the molecular formula C25H26F6N4O4S and a molecular weight of 592.56 g/mol. Its IUPAC name is N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID52945657
Molecular FormulaC25H26F6N4O4S
Molecular Weight592.56 g/mol
Exact Mass592.16
IUPAC NameN-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzamide
SMILESCS(=O)(=O)N1CCN(C(=O)N2C[C@H](NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccccc3)C2)CC1
InChIInChI=1S/C25H26F6N4O4S/c1-40(38,39)35-9-7-33(8-10-35)23(37)34-14-20(16-5-3-2-4-6-16)21(15-34)32-22(36)17-11-18(24(26,27)28)13-19(12-17)25(29,30)31/h2-6,11-13,20-21H,7-10,14-15H2,1H3,(H,32,36)/t20-,21+/m1/s1
InChIKeyPGQVGWJMCMVNIV-RTWAWAEBSA-N
XLogP3.62
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.56
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzamide (CID 52945657) is N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzamide is CS(=O)(=O)N1CCN(C(=O)N2C[C@H](NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccccc3)C2)CC1.
What is the InChIKey of N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is PGQVGWJMCMVNIV-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H26F6N4O4S/c1-40(38,39)35-9-7-33(8-10-35)23(37)34-14-20(16-5-3-2-4-6-16)21(15-34)32-22(36)17-11-18(24(26,27)28)13-19(12-17)25(29,30)31/h2-6,11-13,20-21H,7-10,14-15H2,1H3,(H,32,36)/t20-,21+/m1/s1.
What are the key properties of N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzamide?
N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 592.56 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 52945657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).