6-[(2S)-2-[2-[ethyl(methyl)amino]-2-oxoethyl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyridine-3-carboxamide

C32H37F3N4O4S — CID 146298376

IUPAC6-[(2S)-2-[2-[ethyl(methyl)amino]-2-oxoethyl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyridine-3-carboxamide
SMILESCCN(C)C(=O)C[C@@H]1CCC(c2ccc(C(F)(F)F)cc2)CN1c1ccc(C(=O)NCc2ccc(S(=O)(=O)CC)cc2)cn1
InChIInChI=1S/C32H37F3N4O4S/c1-4-38(3)30(40)18-27-14-10-25(23-8-12-26(13-9-23)32(33,34)35)21-39(27)29-17-11-24(20-36-29)31(41)37-19-22-6-15-28(16-7-22)44(42,43)5-2/h6-9,11-13,15-17,20,25,27H,4-5,10,14,18-19,21H2,1-3H3,(H,37,41)/t25?,27-/m0/s1
InChIKeyYJHWTYVKFPWXBD-GPNIZQGCSA-N
MW630.73 g/mol
LogP5.45
Rot. Bonds10

About 6-[(2S)-2-[2-[ethyl(methyl)amino]-2-oxoethyl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyridine-3-carboxamide

6-[(2S)-2-[2-[ethyl(methyl)amino]-2-oxoethyl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyridine-3-carboxamide (PubChem CID 146298376) has the molecular formula C32H37F3N4O4S and a molecular weight of 630.73 g/mol. Its IUPAC name is 6-[(2S)-2-[2-[ethyl(methyl)amino]-2-oxoethyl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(2S)-2-[2-[ethyl(methyl)amino]-2-oxoethyl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyridine-3-carboxamide
PubChem CID146298376
Molecular FormulaC32H37F3N4O4S
Molecular Weight630.73 g/mol
Exact Mass630.25
IUPAC Name6-[(2S)-2-[2-[ethyl(methyl)amino]-2-oxoethyl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyridine-3-carboxamide
SMILESCCN(C)C(=O)C[C@@H]1CCC(c2ccc(C(F)(F)F)cc2)CN1c1ccc(C(=O)NCc2ccc(S(=O)(=O)CC)cc2)cn1
InChIInChI=1S/C32H37F3N4O4S/c1-4-38(3)30(40)18-27-14-10-25(23-8-12-26(13-9-23)32(33,34)35)21-39(27)29-17-11-24(20-36-29)31(41)37-19-22-6-15-28(16-7-22)44(42,43)5-2/h6-9,11-13,15-17,20,25,27H,4-5,10,14,18-19,21H2,1-3H3,(H,37,41)/t25?,27-/m0/s1
InChIKeyYJHWTYVKFPWXBD-GPNIZQGCSA-N
XLogP5.45
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.73
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-[2-[ethyl(methyl)amino]-2-oxoethyl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyridine-3-carboxamide?
The IUPAC name of 6-[(2S)-2-[2-[ethyl(methyl)amino]-2-oxoethyl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyridine-3-carboxamide (CID 146298376) is 6-[(2S)-2-[2-[ethyl(methyl)amino]-2-oxoethyl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[(2S)-2-[2-[ethyl(methyl)amino]-2-oxoethyl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[(2S)-2-[2-[ethyl(methyl)amino]-2-oxoethyl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyridine-3-carboxamide is CCN(C)C(=O)C[C@@H]1CCC(c2ccc(C(F)(F)F)cc2)CN1c1ccc(C(=O)NCc2ccc(S(=O)(=O)CC)cc2)cn1.
What is the InChIKey of 6-[(2S)-2-[2-[ethyl(methyl)amino]-2-oxoethyl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyridine-3-carboxamide?
The InChIKey is YJHWTYVKFPWXBD-GPNIZQGCSA-N. The full InChI is InChI=1S/C32H37F3N4O4S/c1-4-38(3)30(40)18-27-14-10-25(23-8-12-26(13-9-23)32(33,34)35)21-39(27)29-17-11-24(20-36-29)31(41)37-19-22-6-15-28(16-7-22)44(42,43)5-2/h6-9,11-13,15-17,20,25,27H,4-5,10,14,18-19,21H2,1-3H3,(H,37,41)/t25?,27-/m0/s1.
What are the key properties of 6-[(2S)-2-[2-[ethyl(methyl)amino]-2-oxoethyl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyridine-3-carboxamide?
6-[(2S)-2-[2-[ethyl(methyl)amino]-2-oxoethyl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyridine-3-carboxamide has a molecular weight of 630.73 g/mol, XLogP of 5.45, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-[2-[ethyl(methyl)amino]-2-oxoethyl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-N-[(4-ethylsulfonylphenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 146298376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).