N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide

C29H25F3N4O2S — CID 59318061

IUPACN-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide
SMILESO=C(Nc1nc2c(s1)CCc1ccccc1-2)c1ccc(N2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)nc1
InChIInChI=1S/C29H25F3N4O2S/c30-29(31,32)21-6-3-5-20(16-21)28(38)12-14-36(15-13-28)24-11-9-19(17-33-24)26(37)35-27-34-25-22-7-2-1-4-18(22)8-10-23(25)39-27/h1-7,9,11,16-17,38H,8,10,12-15H2,(H,34,35,37)
InChIKeyQEOVUVAYDNIDKR-UHFFFAOYSA-N
MW550.61 g/mol
LogP6.06
Rot. Bonds4

About N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide

N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide (PubChem CID 59318061) has the molecular formula C29H25F3N4O2S and a molecular weight of 550.61 g/mol. Its IUPAC name is N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide
PubChem CID59318061
Molecular FormulaC29H25F3N4O2S
Molecular Weight550.61 g/mol
Exact Mass550.17
IUPAC NameN-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide
SMILESO=C(Nc1nc2c(s1)CCc1ccccc1-2)c1ccc(N2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)nc1
InChIInChI=1S/C29H25F3N4O2S/c30-29(31,32)21-6-3-5-20(16-21)28(38)12-14-36(15-13-28)24-11-9-19(17-33-24)26(37)35-27-34-25-22-7-2-1-4-18(22)8-10-23(25)39-27/h1-7,9,11,16-17,38H,8,10,12-15H2,(H,34,35,37)
InChIKeyQEOVUVAYDNIDKR-UHFFFAOYSA-N
XLogP6.06
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.61
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide (CID 59318061) is N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide is O=C(Nc1nc2c(s1)CCc1ccccc1-2)c1ccc(N2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)nc1.
What is the InChIKey of N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide?
The InChIKey is QEOVUVAYDNIDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N4O2S/c30-29(31,32)21-6-3-5-20(16-21)28(38)12-14-36(15-13-28)24-11-9-19(17-33-24)26(37)35-27-34-25-22-7-2-1-4-18(22)8-10-23(25)39-27/h1-7,9,11,16-17,38H,8,10,12-15H2,(H,34,35,37).
What are the key properties of N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide?
N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide has a molecular weight of 550.61 g/mol, XLogP of 6.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 59318061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).