N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-4-(trifluoromethyl)pyridine-3-carboxamide;hydrochloride

C32H38ClF3N4O4S — CID 10197103

IUPACN-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-4-(trifluoromethyl)pyridine-3-carboxamide;hydrochloride
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](NC(=O)c2cnccc2C(F)(F)F)c2ccccc2)CC1.Cl
InChIInChI=1S/C32H37F3N4O4S.ClH/c1-3-39(30(40)21-23-9-11-26(12-10-23)44(2,42)43)25-14-18-38(19-15-25)20-16-29(24-7-5-4-6-8-24)37-31(41)27-22-36-17-13-28(27)32(33,34)35;/h4-13,17,22,25,29H,3,14-16,18-21H2,1-2H3,(H,37,41);1H/t29-;/m0./s1
InChIKeyYZZQWVWCSWNXBG-JMAPEOGHSA-N
MW667.19 g/mol
LogP5.34
Rot. Bonds11

About N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-4-(trifluoromethyl)pyridine-3-carboxamide;hydrochloride

N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-4-(trifluoromethyl)pyridine-3-carboxamide;hydrochloride (PubChem CID 10197103) has the molecular formula C32H38ClF3N4O4S and a molecular weight of 667.19 g/mol. Its IUPAC name is N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-4-(trifluoromethyl)pyridine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-4-(trifluoromethyl)pyridine-3-carboxamide;hydrochloride
PubChem CID10197103
Molecular FormulaC32H38ClF3N4O4S
Molecular Weight667.19 g/mol
Exact Mass666.23
IUPAC NameN-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-4-(trifluoromethyl)pyridine-3-carboxamide;hydrochloride
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](NC(=O)c2cnccc2C(F)(F)F)c2ccccc2)CC1.Cl
InChIInChI=1S/C32H37F3N4O4S.ClH/c1-3-39(30(40)21-23-9-11-26(12-10-23)44(2,42)43)25-14-18-38(19-15-25)20-16-29(24-7-5-4-6-8-24)37-31(41)27-22-36-17-13-28(27)32(33,34)35;/h4-13,17,22,25,29H,3,14-16,18-21H2,1-2H3,(H,37,41);1H/t29-;/m0./s1
InChIKeyYZZQWVWCSWNXBG-JMAPEOGHSA-N
XLogP5.34
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.19
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-4-(trifluoromethyl)pyridine-3-carboxamide;hydrochloride?
The IUPAC name of N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-4-(trifluoromethyl)pyridine-3-carboxamide;hydrochloride (CID 10197103) is N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-4-(trifluoromethyl)pyridine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-4-(trifluoromethyl)pyridine-3-carboxamide;hydrochloride?
The canonical SMILES for N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-4-(trifluoromethyl)pyridine-3-carboxamide;hydrochloride is CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](NC(=O)c2cnccc2C(F)(F)F)c2ccccc2)CC1.Cl.
What is the InChIKey of N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-4-(trifluoromethyl)pyridine-3-carboxamide;hydrochloride?
The InChIKey is YZZQWVWCSWNXBG-JMAPEOGHSA-N. The full InChI is InChI=1S/C32H37F3N4O4S.ClH/c1-3-39(30(40)21-23-9-11-26(12-10-23)44(2,42)43)25-14-18-38(19-15-25)20-16-29(24-7-5-4-6-8-24)37-31(41)27-22-36-17-13-28(27)32(33,34)35;/h4-13,17,22,25,29H,3,14-16,18-21H2,1-2H3,(H,37,41);1H/t29-;/m0./s1.
What are the key properties of N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-4-(trifluoromethyl)pyridine-3-carboxamide;hydrochloride?
N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-4-(trifluoromethyl)pyridine-3-carboxamide;hydrochloride has a molecular weight of 667.19 g/mol, XLogP of 5.34, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-4-(trifluoromethyl)pyridine-3-carboxamide;hydrochloride is sourced from PubChem (CID 10197103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).