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

C26H28F6N4O4S — CID 52946945

IUPACN-methyl-N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzamide
SMILESCN(C(=O)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]1c1ccccc1
InChIInChI=1S/C26H28F6N4O4S/c1-33(23(37)18-12-19(25(27,28)29)14-20(13-18)26(30,31)32)22-16-35(15-21(22)17-6-4-3-5-7-17)24(38)34-8-10-36(11-9-34)41(2,39)40/h3-7,12-14,21-22H,8-11,15-16H2,1-2H3/t21-,22+/m1/s1
InChIKeyNFWMGESFADSMDB-YADHBBJMSA-N
MW606.59 g/mol
LogP3.96
Rot. Bonds4

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

N-methyl-N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 52946945) has the molecular formula C26H28F6N4O4S and a molecular weight of 606.59 g/mol. Its IUPAC name is N-methyl-N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-methyl-N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID52946945
Molecular FormulaC26H28F6N4O4S
Molecular Weight606.59 g/mol
Exact Mass606.17
IUPAC NameN-methyl-N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzamide
SMILESCN(C(=O)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]1c1ccccc1
InChIInChI=1S/C26H28F6N4O4S/c1-33(23(37)18-12-19(25(27,28)29)14-20(13-18)26(30,31)32)22-16-35(15-21(22)17-6-4-3-5-7-17)24(38)34-8-10-36(11-9-34)41(2,39)40/h3-7,12-14,21-22H,8-11,15-16H2,1-2H3/t21-,22+/m1/s1
InChIKeyNFWMGESFADSMDB-YADHBBJMSA-N
XLogP3.96
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.59
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-methyl-N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzamide (CID 52946945) is N-methyl-N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-methyl-N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-methyl-N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzamide is CN(C(=O)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]1c1ccccc1.
What is the InChIKey of N-methyl-N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is NFWMGESFADSMDB-YADHBBJMSA-N. The full InChI is InChI=1S/C26H28F6N4O4S/c1-33(23(37)18-12-19(25(27,28)29)14-20(13-18)26(30,31)32)22-16-35(15-21(22)17-6-4-3-5-7-17)24(38)34-8-10-36(11-9-34)41(2,39)40/h3-7,12-14,21-22H,8-11,15-16H2,1-2H3/t21-,22+/m1/s1.
What are the key properties of N-methyl-N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzamide?
N-methyl-N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 606.59 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(3R,4S)-1-(4-methylsulfonylpiperazine-1-carbonyl)-4-phenylpyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 52946945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).