4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide

C24H23ClF3N5O2S — CID 3406580

IUPAC4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESO=C(CCC(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C24H23ClF3N5O2S/c25-18-8-6-17(7-9-18)21(16-4-2-1-3-5-16)33-14-12-32(13-15-33)20(35)11-10-19(34)29-23-31-30-22(36-23)24(26,27)28/h1-9,21H,10-15H2,(H,29,31,34)
InChIKeyANRBYKWQSOBQKG-UHFFFAOYSA-N
MW538.00 g/mol
LogP4.86
Rot. Bonds7

About 4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide

4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 3406580) has the molecular formula C24H23ClF3N5O2S and a molecular weight of 538.00 g/mol. Its IUPAC name is 4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID3406580
Molecular FormulaC24H23ClF3N5O2S
Molecular Weight538.00 g/mol
Exact Mass537.12
IUPAC Name4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESO=C(CCC(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C24H23ClF3N5O2S/c25-18-8-6-17(7-9-18)21(16-4-2-1-3-5-16)33-14-12-32(13-15-33)20(35)11-10-19(34)29-23-31-30-22(36-23)24(26,27)28/h1-9,21H,10-15H2,(H,29,31,34)
InChIKeyANRBYKWQSOBQKG-UHFFFAOYSA-N
XLogP4.86
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.00
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 2028338
4-(3,5-dimethylpiperidin-1-yl)-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 3738935
4-[4-[(4-chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]-N-cyclohexyl-4-oxobutanamide
CID 46229304
2-(4-chlorophenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 697557
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120705343
4-(4-benzhydrylpiperazin-1-yl)-N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-4-oxobutanamide
CID 167889770
4-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 1384245
1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloroanilino)ethanone
CID 23649221
3-amino-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide;hydrochloride
CID 119279556
5-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 6736409
2-phenylsulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 542592
4-[(S)-(4-chlorophenyl)-phenylmethyl]-N-phenylpiperazine-1-carboxamide
CID 92767755

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of 4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide (CID 3406580) is 4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for 4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for 4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide is O=C(CCC(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of 4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is ANRBYKWQSOBQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N5O2S/c25-18-8-6-17(7-9-18)21(16-4-2-1-3-5-16)33-14-12-32(13-15-33)20(35)11-10-19(34)29-23-31-30-22(36-23)24(26,27)28/h1-9,21H,10-15H2,(H,29,31,34).
What are the key properties of 4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide?
4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 538.00 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-4-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 3406580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).