1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-(hydroxymethyl)-2-pyridinyl]-N-[3-(5-chlorothiophen-2-yl)prop-2-enylsulfonyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid

C26H27Cl2F3N4O7S2 — CID 174535821

IUPAC1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-(hydroxymethyl)-2-pyridinyl]-N-[3-(5-chlorothiophen-2-yl)prop-2-enylsulfonyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCc1cnc(-c2cnc(N3CCC(C(=O)NS(=O)(=O)CC=Cc4ccc(Cl)s4)CC3)c(Cl)c2CO)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26Cl2N4O5S2.C2HF3O2/c1-2-16-12-28-24(35-16)18-13-27-22(21(26)19(18)14-31)30-9-7-15(8-10-30)23(32)29-37(33,34)11-3-4-17-5-6-20(25)36-17;3-2(4,5)1(6)7/h3-6,12-13,15,31H,2,7-11,14H2,1H3,(H,29,32);(H,6,7)
InChIKeyZJSYMNFBUDCOEF-UHFFFAOYSA-N
MW699.56 g/mol
LogP5.17
Rot. Bonds9

About 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-(hydroxymethyl)-2-pyridinyl]-N-[3-(5-chlorothiophen-2-yl)prop-2-enylsulfonyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid

1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-(hydroxymethyl)-2-pyridinyl]-N-[3-(5-chlorothiophen-2-yl)prop-2-enylsulfonyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 174535821) has the molecular formula C26H27Cl2F3N4O7S2 and a molecular weight of 699.56 g/mol. Its IUPAC name is 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-(hydroxymethyl)-2-pyridinyl]-N-[3-(5-chlorothiophen-2-yl)prop-2-enylsulfonyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-(hydroxymethyl)-2-pyridinyl]-N-[3-(5-chlorothiophen-2-yl)prop-2-enylsulfonyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID174535821
Molecular FormulaC26H27Cl2F3N4O7S2
Molecular Weight699.56 g/mol
Exact Mass698.07
IUPAC Name1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-(hydroxymethyl)-2-pyridinyl]-N-[3-(5-chlorothiophen-2-yl)prop-2-enylsulfonyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCc1cnc(-c2cnc(N3CCC(C(=O)NS(=O)(=O)CC=Cc4ccc(Cl)s4)CC3)c(Cl)c2CO)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26Cl2N4O5S2.C2HF3O2/c1-2-16-12-28-24(35-16)18-13-27-22(21(26)19(18)14-31)30-9-7-15(8-10-30)23(32)29-37(33,34)11-3-4-17-5-6-20(25)36-17;3-2(4,5)1(6)7/h3-6,12-13,15,31H,2,7-11,14H2,1H3,(H,29,32);(H,6,7)
InChIKeyZJSYMNFBUDCOEF-UHFFFAOYSA-N
XLogP5.17
TPSA162.93 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.56
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-(hydroxymethyl)-2-pyridinyl]-N-[3-(5-chlorothiophen-2-yl)prop-2-enylsulfonyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-(hydroxymethyl)-2-pyridinyl]-N-[3-(5-chlorothiophen-2-yl)prop-2-enylsulfonyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 174535821) is 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-(hydroxymethyl)-2-pyridinyl]-N-[3-(5-chlorothiophen-2-yl)prop-2-enylsulfonyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-(hydroxymethyl)-2-pyridinyl]-N-[3-(5-chlorothiophen-2-yl)prop-2-enylsulfonyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-(hydroxymethyl)-2-pyridinyl]-N-[3-(5-chlorothiophen-2-yl)prop-2-enylsulfonyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid is CCc1cnc(-c2cnc(N3CCC(C(=O)NS(=O)(=O)CC=Cc4ccc(Cl)s4)CC3)c(Cl)c2CO)o1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-(hydroxymethyl)-2-pyridinyl]-N-[3-(5-chlorothiophen-2-yl)prop-2-enylsulfonyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZJSYMNFBUDCOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N4O5S2.C2HF3O2/c1-2-16-12-28-24(35-16)18-13-27-22(21(26)19(18)14-31)30-9-7-15(8-10-30)23(32)29-37(33,34)11-3-4-17-5-6-20(25)36-17;3-2(4,5)1(6)7/h3-6,12-13,15,31H,2,7-11,14H2,1H3,(H,29,32);(H,6,7).
What are the key properties of 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-(hydroxymethyl)-2-pyridinyl]-N-[3-(5-chlorothiophen-2-yl)prop-2-enylsulfonyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-(hydroxymethyl)-2-pyridinyl]-N-[3-(5-chlorothiophen-2-yl)prop-2-enylsulfonyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 699.56 g/mol, XLogP of 5.17, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(5-ethyl-1,3-oxazol-2-yl)-4-(hydroxymethyl)-2-pyridinyl]-N-[3-(5-chlorothiophen-2-yl)prop-2-enylsulfonyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174535821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).