N-[5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride

C20H17Cl2F3N4O2S — CID 68763325

IUPACN-[5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride
SMILESCl.O=C(Nc1nnc(COc2ccc(C(F)(F)F)cc2Cl)s1)c1ccc2c(c1)CCNC2
InChIInChI=1S/C20H16ClF3N4O2S.ClH/c21-15-8-14(20(22,23)24)3-4-16(15)30-10-17-27-28-19(31-17)26-18(29)12-1-2-13-9-25-6-5-11(13)7-12;/h1-4,7-8,25H,5-6,9-10H2,(H,26,28,29);1H
InChIKeyINBJONJPHCBXND-UHFFFAOYSA-N
MW505.35 g/mol
LogP5.11
Rot. Bonds5

About N-[5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride

N-[5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride (PubChem CID 68763325) has the molecular formula C20H17Cl2F3N4O2S and a molecular weight of 505.35 g/mol. Its IUPAC name is N-[5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride
PubChem CID68763325
Molecular FormulaC20H17Cl2F3N4O2S
Molecular Weight505.35 g/mol
Exact Mass504.04
IUPAC NameN-[5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride
SMILESCl.O=C(Nc1nnc(COc2ccc(C(F)(F)F)cc2Cl)s1)c1ccc2c(c1)CCNC2
InChIInChI=1S/C20H16ClF3N4O2S.ClH/c21-15-8-14(20(22,23)24)3-4-16(15)30-10-17-27-28-19(31-17)26-18(29)12-1-2-13-9-25-6-5-11(13)7-12;/h1-4,7-8,25H,5-6,9-10H2,(H,26,28,29);1H
InChIKeyINBJONJPHCBXND-UHFFFAOYSA-N
XLogP5.11
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.35
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[(2,4-difluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 25012852
N-[5-[(2-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride
CID 68763731
N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride
CID 68764988
N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 25012038
N-[5-[(2-methoxyphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 25012041
N-[5-[(4-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 25014380
N-[5-[2-(2-chlorophenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride
CID 68768174
N-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 25011866
N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride
CID 68763771
5-[(2-chlorophenoxy)methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,4-thiadiazole-2-carboxamide
CID 25012853
N-[5-(naphthalen-1-ylmethyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 25013821
4-chloro-N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3349021

Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride?
The IUPAC name of N-[5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride (CID 68763325) is N-[5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride.
What is the SMILES notation for N-[5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride?
The canonical SMILES for N-[5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride is Cl.O=C(Nc1nnc(COc2ccc(C(F)(F)F)cc2Cl)s1)c1ccc2c(c1)CCNC2.
What is the InChIKey of N-[5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride?
The InChIKey is INBJONJPHCBXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N4O2S.ClH/c21-15-8-14(20(22,23)24)3-4-16(15)30-10-17-27-28-19(31-17)26-18(29)12-1-2-13-9-25-6-5-11(13)7-12;/h1-4,7-8,25H,5-6,9-10H2,(H,26,28,29);1H.
What are the key properties of N-[5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride?
N-[5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride has a molecular weight of 505.35 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;hydrochloride is sourced from PubChem (CID 68763325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).