N-[2-methyl-2-[(3S)-3-methylpiperidin-1-yl]propyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

C22H26F6N4O — CID 95247386

IUPACN-[2-methyl-2-[(3S)-3-methylpiperidin-1-yl]propyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESC[C@H]1CCCN(C(C)(C)CNC(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2C(F)(F)F)C1
InChIInChI=1S/C22H26F6N4O/c1-14-6-5-9-31(12-14)20(2,3)13-29-19(33)17-11-30-32(18(17)22(26,27)28)16-8-4-7-15(10-16)21(23,24)25/h4,7-8,10-11,14H,5-6,9,12-13H2,1-3H3,(H,29,33)/t14-/m0/s1
InChIKeyHJMLBEYOJUXEME-AWEZNQCLSA-N
MW476.47 g/mol
LogP5.15
Rot. Bonds5

About N-[2-methyl-2-[(3S)-3-methylpiperidin-1-yl]propyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

N-[2-methyl-2-[(3S)-3-methylpiperidin-1-yl]propyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (PubChem CID 95247386) has the molecular formula C22H26F6N4O and a molecular weight of 476.47 g/mol. Its IUPAC name is N-[2-methyl-2-[(3S)-3-methylpiperidin-1-yl]propyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-2-[(3S)-3-methylpiperidin-1-yl]propyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
PubChem CID95247386
Molecular FormulaC22H26F6N4O
Molecular Weight476.47 g/mol
Exact Mass476.20
IUPAC NameN-[2-methyl-2-[(3S)-3-methylpiperidin-1-yl]propyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESC[C@H]1CCCN(C(C)(C)CNC(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2C(F)(F)F)C1
InChIInChI=1S/C22H26F6N4O/c1-14-6-5-9-31(12-14)20(2,3)13-29-19(33)17-11-30-32(18(17)22(26,27)28)16-8-4-7-15(10-16)21(23,24)25/h4,7-8,10-11,14H,5-6,9,12-13H2,1-3H3,(H,29,33)/t14-/m0/s1
InChIKeyHJMLBEYOJUXEME-AWEZNQCLSA-N
XLogP5.15
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.47
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-2-[(3S)-3-methylpiperidin-1-yl]propyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of N-[2-methyl-2-[(3S)-3-methylpiperidin-1-yl]propyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (CID 95247386) is N-[2-methyl-2-[(3S)-3-methylpiperidin-1-yl]propyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-methyl-2-[(3S)-3-methylpiperidin-1-yl]propyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[2-methyl-2-[(3S)-3-methylpiperidin-1-yl]propyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is C[C@H]1CCCN(C(C)(C)CNC(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2C(F)(F)F)C1.
What is the InChIKey of N-[2-methyl-2-[(3S)-3-methylpiperidin-1-yl]propyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The InChIKey is HJMLBEYOJUXEME-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H26F6N4O/c1-14-6-5-9-31(12-14)20(2,3)13-29-19(33)17-11-30-32(18(17)22(26,27)28)16-8-4-7-15(10-16)21(23,24)25/h4,7-8,10-11,14H,5-6,9,12-13H2,1-3H3,(H,29,33)/t14-/m0/s1.
What are the key properties of N-[2-methyl-2-[(3S)-3-methylpiperidin-1-yl]propyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
N-[2-methyl-2-[(3S)-3-methylpiperidin-1-yl]propyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide has a molecular weight of 476.47 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-2-[(3S)-3-methylpiperidin-1-yl]propyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 95247386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).