4-(3-chloropyrazin-2-yl)-4-(trifluoromethyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide

C19H14ClF6N5OS — CID 89361895

IUPAC4-(3-chloropyrazin-2-yl)-4-(trifluoromethyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide
SMILESO=C(Nc1nc2ccc(C(F)(F)F)cc2s1)N1CCC(c2nccnc2Cl)(C(F)(F)F)CC1
InChIInChI=1S/C19H14ClF6N5OS/c20-14-13(27-5-6-28-14)17(19(24,25)26)3-7-31(8-4-17)16(32)30-15-29-11-2-1-10(18(21,22)23)9-12(11)33-15/h1-2,5-6,9H,3-4,7-8H2,(H,29,30,32)
InChIKeyYNRCGKGHVGARSH-UHFFFAOYSA-N
MW509.86 g/mol
LogP5.89
Rot. Bonds2

About 4-(3-chloropyrazin-2-yl)-4-(trifluoromethyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide

4-(3-chloropyrazin-2-yl)-4-(trifluoromethyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide (PubChem CID 89361895) has the molecular formula C19H14ClF6N5OS and a molecular weight of 509.86 g/mol. Its IUPAC name is 4-(3-chloropyrazin-2-yl)-4-(trifluoromethyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(3-chloropyrazin-2-yl)-4-(trifluoromethyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide
PubChem CID89361895
Molecular FormulaC19H14ClF6N5OS
Molecular Weight509.86 g/mol
Exact Mass509.05
IUPAC Name4-(3-chloropyrazin-2-yl)-4-(trifluoromethyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide
SMILESO=C(Nc1nc2ccc(C(F)(F)F)cc2s1)N1CCC(c2nccnc2Cl)(C(F)(F)F)CC1
InChIInChI=1S/C19H14ClF6N5OS/c20-14-13(27-5-6-28-14)17(19(24,25)26)3-7-31(8-4-17)16(32)30-15-29-11-2-1-10(18(21,22)23)9-12(11)33-15/h1-2,5-6,9H,3-4,7-8H2,(H,29,30,32)
InChIKeyYNRCGKGHVGARSH-UHFFFAOYSA-N
XLogP5.89
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.86
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloropyrazin-2-yl)-4-(trifluoromethyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide?
The IUPAC name of 4-(3-chloropyrazin-2-yl)-4-(trifluoromethyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide (CID 89361895) is 4-(3-chloropyrazin-2-yl)-4-(trifluoromethyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(3-chloropyrazin-2-yl)-4-(trifluoromethyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide?
The canonical SMILES for 4-(3-chloropyrazin-2-yl)-4-(trifluoromethyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide is O=C(Nc1nc2ccc(C(F)(F)F)cc2s1)N1CCC(c2nccnc2Cl)(C(F)(F)F)CC1.
What is the InChIKey of 4-(3-chloropyrazin-2-yl)-4-(trifluoromethyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide?
The InChIKey is YNRCGKGHVGARSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF6N5OS/c20-14-13(27-5-6-28-14)17(19(24,25)26)3-7-31(8-4-17)16(32)30-15-29-11-2-1-10(18(21,22)23)9-12(11)33-15/h1-2,5-6,9H,3-4,7-8H2,(H,29,30,32).
What are the key properties of 4-(3-chloropyrazin-2-yl)-4-(trifluoromethyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide?
4-(3-chloropyrazin-2-yl)-4-(trifluoromethyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide has a molecular weight of 509.86 g/mol, XLogP of 5.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropyrazin-2-yl)-4-(trifluoromethyl)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 89361895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).