2-[1-[2-[4-[5-[benzoyl(butyl)amino]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]acetic acid;hydrochloride

C29H34ClF3N4O4S — CID 67051838

IUPAC2-[1-[2-[4-[5-[benzoyl(butyl)amino]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]acetic acid;hydrochloride
SMILESCCCCN(C(=O)c1ccccc1)c1nnc(-c2ccc(OCCN3CCC(CC(=O)O)CC3)c(C(F)(F)F)c2)s1.Cl
InChIInChI=1S/C29H33F3N4O4S.ClH/c1-2-3-13-36(27(39)21-7-5-4-6-8-21)28-34-33-26(41-28)22-9-10-24(23(19-22)29(30,31)32)40-17-16-35-14-11-20(12-15-35)18-25(37)38;/h4-10,19-20H,2-3,11-18H2,1H3,(H,37,38);1H
InChIKeyHEXXIJVGGAVLFC-UHFFFAOYSA-N
MW627.13 g/mol
LogP6.66
Rot. Bonds12

About 2-[1-[2-[4-[5-[benzoyl(butyl)amino]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]acetic acid;hydrochloride

2-[1-[2-[4-[5-[benzoyl(butyl)amino]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]acetic acid;hydrochloride (PubChem CID 67051838) has the molecular formula C29H34ClF3N4O4S and a molecular weight of 627.13 g/mol. Its IUPAC name is 2-[1-[2-[4-[5-[benzoyl(butyl)amino]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[1-[2-[4-[5-[benzoyl(butyl)amino]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]acetic acid;hydrochloride
PubChem CID67051838
Molecular FormulaC29H34ClF3N4O4S
Molecular Weight627.13 g/mol
Exact Mass626.19
IUPAC Name2-[1-[2-[4-[5-[benzoyl(butyl)amino]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]acetic acid;hydrochloride
SMILESCCCCN(C(=O)c1ccccc1)c1nnc(-c2ccc(OCCN3CCC(CC(=O)O)CC3)c(C(F)(F)F)c2)s1.Cl
InChIInChI=1S/C29H33F3N4O4S.ClH/c1-2-3-13-36(27(39)21-7-5-4-6-8-21)28-34-33-26(41-28)22-9-10-24(23(19-22)29(30,31)32)40-17-16-35-14-11-20(12-15-35)18-25(37)38;/h4-10,19-20H,2-3,11-18H2,1H3,(H,37,38);1H
InChIKeyHEXXIJVGGAVLFC-UHFFFAOYSA-N
XLogP6.66
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.13
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[4-[5-[benzoyl(butyl)amino]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]acetic acid;hydrochloride?
The IUPAC name of 2-[1-[2-[4-[5-[benzoyl(butyl)amino]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]acetic acid;hydrochloride (CID 67051838) is 2-[1-[2-[4-[5-[benzoyl(butyl)amino]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[1-[2-[4-[5-[benzoyl(butyl)amino]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]acetic acid;hydrochloride?
The canonical SMILES for 2-[1-[2-[4-[5-[benzoyl(butyl)amino]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]acetic acid;hydrochloride is CCCCN(C(=O)c1ccccc1)c1nnc(-c2ccc(OCCN3CCC(CC(=O)O)CC3)c(C(F)(F)F)c2)s1.Cl.
What is the InChIKey of 2-[1-[2-[4-[5-[benzoyl(butyl)amino]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]acetic acid;hydrochloride?
The InChIKey is HEXXIJVGGAVLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N4O4S.ClH/c1-2-3-13-36(27(39)21-7-5-4-6-8-21)28-34-33-26(41-28)22-9-10-24(23(19-22)29(30,31)32)40-17-16-35-14-11-20(12-15-35)18-25(37)38;/h4-10,19-20H,2-3,11-18H2,1H3,(H,37,38);1H.
What are the key properties of 2-[1-[2-[4-[5-[benzoyl(butyl)amino]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]acetic acid;hydrochloride?
2-[1-[2-[4-[5-[benzoyl(butyl)amino]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]acetic acid;hydrochloride has a molecular weight of 627.13 g/mol, XLogP of 6.66, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[4-[5-[benzoyl(butyl)amino]-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)phenoxy]ethyl]piperidin-4-yl]acetic acid;hydrochloride is sourced from PubChem (CID 67051838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).