N-[[5-[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;pyridine-3-carboxamide

C34H38F3N5O5S2 — CID 157428047

IUPACN-[[5-[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;pyridine-3-carboxamide
SMILESCCN(Cc1ccc(C(F)(F)F)cc1)C1CCN(S(=O)(=O)c2ccc(CNC(=O)c3cccc(OC)c3)s2)CC1.NC(=O)c1cccnc1
InChIInChI=1S/C28H32F3N3O4S2.C6H6N2O/c1-3-33(19-20-7-9-22(10-8-20)28(29,30)31)23-13-15-34(16-14-23)40(36,37)26-12-11-25(39-26)18-32-27(35)21-5-4-6-24(17-21)38-2;7-6(9)5-2-1-3-8-4-5/h4-12,17,23H,3,13-16,18-19H2,1-2H3,(H,32,35);1-4H,(H2,7,9)
InChIKeyBQERHVBQLDGBFL-UHFFFAOYSA-N
MW717.84 g/mol
LogP5.56
Rot. Bonds11

About N-[[5-[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;pyridine-3-carboxamide

N-[[5-[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;pyridine-3-carboxamide (PubChem CID 157428047) has the molecular formula C34H38F3N5O5S2 and a molecular weight of 717.84 g/mol. Its IUPAC name is N-[[5-[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[5-[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;pyridine-3-carboxamide
PubChem CID157428047
Molecular FormulaC34H38F3N5O5S2
Molecular Weight717.84 g/mol
Exact Mass717.23
IUPAC NameN-[[5-[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;pyridine-3-carboxamide
SMILESCCN(Cc1ccc(C(F)(F)F)cc1)C1CCN(S(=O)(=O)c2ccc(CNC(=O)c3cccc(OC)c3)s2)CC1.NC(=O)c1cccnc1
InChIInChI=1S/C28H32F3N3O4S2.C6H6N2O/c1-3-33(19-20-7-9-22(10-8-20)28(29,30)31)23-13-15-34(16-14-23)40(36,37)26-12-11-25(39-26)18-32-27(35)21-5-4-6-24(17-21)38-2;7-6(9)5-2-1-3-8-4-5/h4-12,17,23H,3,13-16,18-19H2,1-2H3,(H,32,35);1-4H,(H2,7,9)
InChIKeyBQERHVBQLDGBFL-UHFFFAOYSA-N
XLogP5.56
TPSA134.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.84
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;pyridine-3-carboxamide?
The IUPAC name of N-[[5-[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;pyridine-3-carboxamide (CID 157428047) is N-[[5-[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;pyridine-3-carboxamide.
What is the SMILES notation for N-[[5-[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;pyridine-3-carboxamide?
The canonical SMILES for N-[[5-[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;pyridine-3-carboxamide is CCN(Cc1ccc(C(F)(F)F)cc1)C1CCN(S(=O)(=O)c2ccc(CNC(=O)c3cccc(OC)c3)s2)CC1.NC(=O)c1cccnc1.
What is the InChIKey of N-[[5-[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;pyridine-3-carboxamide?
The InChIKey is BQERHVBQLDGBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N3O4S2.C6H6N2O/c1-3-33(19-20-7-9-22(10-8-20)28(29,30)31)23-13-15-34(16-14-23)40(36,37)26-12-11-25(39-26)18-32-27(35)21-5-4-6-24(17-21)38-2;7-6(9)5-2-1-3-8-4-5/h4-12,17,23H,3,13-16,18-19H2,1-2H3,(H,32,35);1-4H,(H2,7,9).
What are the key properties of N-[[5-[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;pyridine-3-carboxamide?
N-[[5-[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;pyridine-3-carboxamide has a molecular weight of 717.84 g/mol, XLogP of 5.56, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;pyridine-3-carboxamide is sourced from PubChem (CID 157428047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).