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

C24H25F4N5O4S — CID 126507020

IUPAC(3S,5R)-4-(2,2-difluoroacetyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,5-dimethyl-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(=O)C(F)F
InChIInChI=1S/C24H25F4N5O4S/c1-15-12-31(13-16(2)33(15)24(34)21(27)28)38(35,36)32(19-6-4-3-5-7-19)14-17-8-10-18(11-9-17)22-29-30-23(37-22)20(25)26/h3-11,15-16,20-21H,12-14H2,1-2H3/t15-,16+
InChIKeyXBVNSJOPOYPPEM-IYBDPMFKSA-N
MW555.55 g/mol
LogP4.11
Rot. Bonds8

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

(3S,5R)-4-(2,2-difluoroacetyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,5-dimethyl-N-phenylpiperazine-1-sulfonamide (PubChem CID 126507020) has the molecular formula C24H25F4N5O4S and a molecular weight of 555.55 g/mol. Its IUPAC name is (3S,5R)-4-(2,2-difluoroacetyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,5-dimethyl-N-phenylpiperazine-1-sulfonamide.

Molecular Properties

Compound Name(3S,5R)-4-(2,2-difluoroacetyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,5-dimethyl-N-phenylpiperazine-1-sulfonamide
PubChem CID126507020
Molecular FormulaC24H25F4N5O4S
Molecular Weight555.55 g/mol
Exact Mass555.16
IUPAC Name(3S,5R)-4-(2,2-difluoroacetyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,5-dimethyl-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(=O)C(F)F
InChIInChI=1S/C24H25F4N5O4S/c1-15-12-31(13-16(2)33(15)24(34)21(27)28)38(35,36)32(19-6-4-3-5-7-19)14-17-8-10-18(11-9-17)22-29-30-23(37-22)20(25)26/h3-11,15-16,20-21H,12-14H2,1-2H3/t15-,16+
InChIKeyXBVNSJOPOYPPEM-IYBDPMFKSA-N
XLogP4.11
TPSA99.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.55
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S,5R)-4-(2,2-difluoroacetyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,5-dimethyl-N-phenylpiperazine-1-sulfonamide with MolForge

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Related Compounds

Piperazine, 1-phenyl-4-((5-phenyl-1,3,4-oxadiazol-2-yl)methyl)-
CID 3080234
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-(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-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 145969783
US10464911, Example 22
CID 126506972
US10464911, Example 16
CID 126507523
US10464911, Example 34
CID 126507527
US10464911, Example 44
CID 126507648
US10464911, Example 40
CID 126507670
US10464911, Example 8
CID 126507720
US10464911, Example 20
CID 126507811
US10464911, Example 7
CID 126507835

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-4-(2,2-difluoroacetyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,5-dimethyl-N-phenylpiperazine-1-sulfonamide?
The IUPAC name of (3S,5R)-4-(2,2-difluoroacetyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,5-dimethyl-N-phenylpiperazine-1-sulfonamide (CID 126507020) is (3S,5R)-4-(2,2-difluoroacetyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,5-dimethyl-N-phenylpiperazine-1-sulfonamide.
What is the SMILES notation for (3S,5R)-4-(2,2-difluoroacetyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,5-dimethyl-N-phenylpiperazine-1-sulfonamide?
The canonical SMILES for (3S,5R)-4-(2,2-difluoroacetyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,5-dimethyl-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(=O)C(F)F.
What is the InChIKey of (3S,5R)-4-(2,2-difluoroacetyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,5-dimethyl-N-phenylpiperazine-1-sulfonamide?
The InChIKey is XBVNSJOPOYPPEM-IYBDPMFKSA-N. The full InChI is InChI=1S/C24H25F4N5O4S/c1-15-12-31(13-16(2)33(15)24(34)21(27)28)38(35,36)32(19-6-4-3-5-7-19)14-17-8-10-18(11-9-17)22-29-30-23(37-22)20(25)26/h3-11,15-16,20-21H,12-14H2,1-2H3/t15-,16+.
What are the key properties of (3S,5R)-4-(2,2-difluoroacetyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,5-dimethyl-N-phenylpiperazine-1-sulfonamide?
(3S,5R)-4-(2,2-difluoroacetyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,5-dimethyl-N-phenylpiperazine-1-sulfonamide has a molecular weight of 555.55 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-4-(2,2-difluoroacetyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3,5-dimethyl-N-phenylpiperazine-1-sulfonamide is sourced from PubChem (CID 126507020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).