(3R,5S)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,4,5-trimethyl-N-phenylpiperazine-1-sulfonamide

C23H27F2N5O3S — CID 126507648

IUPAC(3R,5S)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,4,5-trimethyl-N-phenylpiperazine-1-sulfonamide
SMILESC[C@@H]1CN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cc2)c2ccccc2)C[C@H](C)N1C
InChIInChI=1S/C23H27F2N5O3S/c1-16-13-29(14-17(2)28(16)3)34(31,32)30(20-7-5-4-6-8-20)15-18-9-11-19(12-10-18)22-26-27-23(33-22)21(24)25/h4-12,16-17,21H,13-15H2,1-3H3/t16-,17+
InChIKeyMCDAIVIQTVDVHH-CALCHBBNSA-N
MW491.56 g/mol
LogP3.95
Rot. Bonds7

About (3R,5S)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,4,5-trimethyl-N-phenylpiperazine-1-sulfonamide

(3R,5S)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,4,5-trimethyl-N-phenylpiperazine-1-sulfonamide (PubChem CID 126507648) has the molecular formula C23H27F2N5O3S and a molecular weight of 491.56 g/mol. Its IUPAC name is (3R,5S)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,4,5-trimethyl-N-phenylpiperazine-1-sulfonamide.

Molecular Properties

Compound Name(3R,5S)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,4,5-trimethyl-N-phenylpiperazine-1-sulfonamide
PubChem CID126507648
Molecular FormulaC23H27F2N5O3S
Molecular Weight491.56 g/mol
Exact Mass491.18
IUPAC Name(3R,5S)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,4,5-trimethyl-N-phenylpiperazine-1-sulfonamide
SMILESC[C@@H]1CN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cc2)c2ccccc2)C[C@H](C)N1C
InChIInChI=1S/C23H27F2N5O3S/c1-16-13-29(14-17(2)28(16)3)34(31,32)30(20-7-5-4-6-8-20)15-18-9-11-19(12-10-18)22-26-27-23(33-22)21(24)25/h4-12,16-17,21H,13-15H2,1-3H3/t16-,17+
InChIKeyMCDAIVIQTVDVHH-CALCHBBNSA-N
XLogP3.95
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Piperazine, 1-phenyl-4-((5-phenyl-1,3,4-oxadiazol-2-yl)methyl)-
CID 3080234
2-[[3-Methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 15990242
N,N-Diethyl-2-{4-[2-fluoro-4-(5-isopropyl-[1,3,4]oxadiazol-2-yl)-phenyl]-piperazin-1-yl}-2-phenyl-acetamide
CID 42647272
1-[(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,2,3,4-tetrahydroquinoline
CID 2243296
1-(2,5-Dimethylphenyl)-4-[phenyl(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperazine
CID 15990110
2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 31337835
2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 145969783
N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-methylaniline
CID 4797349
US10464911, Example 22
CID 126506972
US10464911, Example 45
CID 126507020
US10464911, Example 16
CID 126507523
US10464911, Example 34
CID 126507527

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,4,5-trimethyl-N-phenylpiperazine-1-sulfonamide?
The IUPAC name of (3R,5S)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,4,5-trimethyl-N-phenylpiperazine-1-sulfonamide (CID 126507648) is (3R,5S)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,4,5-trimethyl-N-phenylpiperazine-1-sulfonamide.
What is the SMILES notation for (3R,5S)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,4,5-trimethyl-N-phenylpiperazine-1-sulfonamide?
The canonical SMILES for (3R,5S)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,4,5-trimethyl-N-phenylpiperazine-1-sulfonamide is C[C@@H]1CN(S(=O)(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cc2)c2ccccc2)C[C@H](C)N1C.
What is the InChIKey of (3R,5S)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,4,5-trimethyl-N-phenylpiperazine-1-sulfonamide?
The InChIKey is MCDAIVIQTVDVHH-CALCHBBNSA-N. The full InChI is InChI=1S/C23H27F2N5O3S/c1-16-13-29(14-17(2)28(16)3)34(31,32)30(20-7-5-4-6-8-20)15-18-9-11-19(12-10-18)22-26-27-23(33-22)21(24)25/h4-12,16-17,21H,13-15H2,1-3H3/t16-,17+.
What are the key properties of (3R,5S)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,4,5-trimethyl-N-phenylpiperazine-1-sulfonamide?
(3R,5S)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,4,5-trimethyl-N-phenylpiperazine-1-sulfonamide has a molecular weight of 491.56 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,4,5-trimethyl-N-phenylpiperazine-1-sulfonamide is sourced from PubChem (CID 126507648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).