N-[[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide

C24H21ClF6N4OS — CID 3426120

IUPACN-[[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(NCC1CCN(c2nc(Cc3ccc(Cl)cc3)ns2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H21ClF6N4OS/c25-19-3-1-14(2-4-19)9-20-33-22(37-34-20)35-7-5-15(6-8-35)13-32-21(36)16-10-17(23(26,27)28)12-18(11-16)24(29,30)31/h1-4,10-12,15H,5-9,13H2,(H,32,36)
InChIKeyUHKLGAZTYYYHAC-UHFFFAOYSA-N
MW562.97 g/mol
LogP6.47
Rot. Bonds6

About N-[[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide

N-[[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 3426120) has the molecular formula C24H21ClF6N4OS and a molecular weight of 562.97 g/mol. Its IUPAC name is N-[[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID3426120
Molecular FormulaC24H21ClF6N4OS
Molecular Weight562.97 g/mol
Exact Mass562.10
IUPAC NameN-[[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(NCC1CCN(c2nc(Cc3ccc(Cl)cc3)ns2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H21ClF6N4OS/c25-19-3-1-14(2-4-19)9-20-33-22(37-34-20)35-7-5-15(6-8-35)13-32-21(36)16-10-17(23(26,27)28)12-18(11-16)24(29,30)31/h1-4,10-12,15H,5-9,13H2,(H,32,36)
InChIKeyUHKLGAZTYYYHAC-UHFFFAOYSA-N
XLogP6.47
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.97
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide (CID 3426120) is N-[[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide is O=C(NCC1CCN(c2nc(Cc3ccc(Cl)cc3)ns2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is UHKLGAZTYYYHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF6N4OS/c25-19-3-1-14(2-4-19)9-20-33-22(37-34-20)35-7-5-15(6-8-35)13-32-21(36)16-10-17(23(26,27)28)12-18(11-16)24(29,30)31/h1-4,10-12,15H,5-9,13H2,(H,32,36).
What are the key properties of N-[[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide?
N-[[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 562.97 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 3426120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).