5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-[4-(2H-tetrazol-5-yl)piperidin-1-yl]pyridine-3-carboxamide

C22H17ClF4N8OS — CID 44564599

IUPAC5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-[4-(2H-tetrazol-5-yl)piperidin-1-yl]pyridine-3-carboxamide
SMILESO=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1cnc(N2CCC(c3nn[nH]n3)CC2)c(Cl)c1
InChIInChI=1S/C22H17ClF4N8OS/c23-15-8-12(9-28-19(15)35-6-4-11(5-7-35)18-31-33-34-32-18)20(36)30-21-29-16(10-37-21)13-2-1-3-14(17(13)24)22(25,26)27/h1-3,8-11H,4-7H2,(H,29,30,36)(H,31,32,33,34)
InChIKeyQSAAXTJADFMFKY-UHFFFAOYSA-N
MW552.95 g/mol
LogP5.17
Rot. Bonds5

About 5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-[4-(2H-tetrazol-5-yl)piperidin-1-yl]pyridine-3-carboxamide

5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-[4-(2H-tetrazol-5-yl)piperidin-1-yl]pyridine-3-carboxamide (PubChem CID 44564599) has the molecular formula C22H17ClF4N8OS and a molecular weight of 552.95 g/mol. Its IUPAC name is 5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-[4-(2H-tetrazol-5-yl)piperidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-[4-(2H-tetrazol-5-yl)piperidin-1-yl]pyridine-3-carboxamide
PubChem CID44564599
Molecular FormulaC22H17ClF4N8OS
Molecular Weight552.95 g/mol
Exact Mass552.09
IUPAC Name5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-[4-(2H-tetrazol-5-yl)piperidin-1-yl]pyridine-3-carboxamide
SMILESO=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1cnc(N2CCC(c3nn[nH]n3)CC2)c(Cl)c1
InChIInChI=1S/C22H17ClF4N8OS/c23-15-8-12(9-28-19(15)35-6-4-11(5-7-35)18-31-33-34-32-18)20(36)30-21-29-16(10-37-21)13-2-1-3-14(17(13)24)22(25,26)27/h1-3,8-11H,4-7H2,(H,29,30,36)(H,31,32,33,34)
InChIKeyQSAAXTJADFMFKY-UHFFFAOYSA-N
XLogP5.17
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.95
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-[4-(2H-tetrazol-5-yl)piperidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-[4-(2H-tetrazol-5-yl)piperidin-1-yl]pyridine-3-carboxamide (CID 44564599) is 5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-[4-(2H-tetrazol-5-yl)piperidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-[4-(2H-tetrazol-5-yl)piperidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-[4-(2H-tetrazol-5-yl)piperidin-1-yl]pyridine-3-carboxamide is O=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1cnc(N2CCC(c3nn[nH]n3)CC2)c(Cl)c1.
What is the InChIKey of 5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-[4-(2H-tetrazol-5-yl)piperidin-1-yl]pyridine-3-carboxamide?
The InChIKey is QSAAXTJADFMFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF4N8OS/c23-15-8-12(9-28-19(15)35-6-4-11(5-7-35)18-31-33-34-32-18)20(36)30-21-29-16(10-37-21)13-2-1-3-14(17(13)24)22(25,26)27/h1-3,8-11H,4-7H2,(H,29,30,36)(H,31,32,33,34).
What are the key properties of 5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-[4-(2H-tetrazol-5-yl)piperidin-1-yl]pyridine-3-carboxamide?
5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-[4-(2H-tetrazol-5-yl)piperidin-1-yl]pyridine-3-carboxamide has a molecular weight of 552.95 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-[4-(2H-tetrazol-5-yl)piperidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 44564599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).