1-methyl-N-[4-[(3R)-3-methylpiperidin-1-yl]butyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

C16H25F3N4O — CID 94467076

IUPAC1-methyl-N-[4-[(3R)-3-methylpiperidin-1-yl]butyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESC[C@@H]1CCCN(CCCCNC(=O)c2cn(C)nc2C(F)(F)F)C1
InChIInChI=1S/C16H25F3N4O/c1-12-6-5-9-23(10-12)8-4-3-7-20-15(24)13-11-22(2)21-14(13)16(17,18)19/h11-12H,3-10H2,1-2H3,(H,20,24)/t12-/m1/s1
InChIKeyZLCOTAHKTFKJTK-GFCCVEGCSA-N
MW346.40 g/mol
LogP2.68
Rot. Bonds6

About 1-methyl-N-[4-[(3R)-3-methylpiperidin-1-yl]butyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

1-methyl-N-[4-[(3R)-3-methylpiperidin-1-yl]butyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 94467076) has the molecular formula C16H25F3N4O and a molecular weight of 346.40 g/mol. Its IUPAC name is 1-methyl-N-[4-[(3R)-3-methylpiperidin-1-yl]butyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[4-[(3R)-3-methylpiperidin-1-yl]butyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID94467076
Molecular FormulaC16H25F3N4O
Molecular Weight346.40 g/mol
Exact Mass346.20
IUPAC Name1-methyl-N-[4-[(3R)-3-methylpiperidin-1-yl]butyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESC[C@@H]1CCCN(CCCCNC(=O)c2cn(C)nc2C(F)(F)F)C1
InChIInChI=1S/C16H25F3N4O/c1-12-6-5-9-23(10-12)8-4-3-7-20-15(24)13-11-22(2)21-14(13)16(17,18)19/h11-12H,3-10H2,1-2H3,(H,20,24)/t12-/m1/s1
InChIKeyZLCOTAHKTFKJTK-GFCCVEGCSA-N
XLogP2.68
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3-methylpiperidin-1-yl)propyl]-4-(trifluoromethyl)quinoline-3-carboxamide
CID 78885440
N-[3-(cyclopropylmethoxy)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008797
4-chloro-2-fluoro-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]benzamide
CID 94119720
N-[4-(3-methylpiperidin-1-yl)butyl]-4-(2,2,2-trifluoroethoxy)benzamide
CID 55717539
1-tert-butyl-N-[4-[(3R)-3-methylpiperidin-1-yl]butyl]pyrazole-4-carboxamide
CID 94836244
N-[4-(3-methylpiperidin-1-yl)butyl]-1H-pyrazole-5-carboxamide
CID 56818106
2,2-difluoro-N-[4-[(3S)-3-methylpiperidin-1-yl]butyl]acetamide
CID 100701582
1-methyl-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008847
N-(3-hydroxy-4-methylpentyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 111460989
N-[4-(3-methylpiperidin-1-yl)butyl]naphthalene-2-carboxamide
CID 51115800
2-chloro-N-[3-(3-methylpiperidin-1-yl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 42961781
N-[(4-ethylcyclohexyl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 48861592

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[4-[(3R)-3-methylpiperidin-1-yl]butyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-methyl-N-[4-[(3R)-3-methylpiperidin-1-yl]butyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 94467076) is 1-methyl-N-[4-[(3R)-3-methylpiperidin-1-yl]butyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-methyl-N-[4-[(3R)-3-methylpiperidin-1-yl]butyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-methyl-N-[4-[(3R)-3-methylpiperidin-1-yl]butyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is C[C@@H]1CCCN(CCCCNC(=O)c2cn(C)nc2C(F)(F)F)C1.
What is the InChIKey of 1-methyl-N-[4-[(3R)-3-methylpiperidin-1-yl]butyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is ZLCOTAHKTFKJTK-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H25F3N4O/c1-12-6-5-9-23(10-12)8-4-3-7-20-15(24)13-11-22(2)21-14(13)16(17,18)19/h11-12H,3-10H2,1-2H3,(H,20,24)/t12-/m1/s1.
What are the key properties of 1-methyl-N-[4-[(3R)-3-methylpiperidin-1-yl]butyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
1-methyl-N-[4-[(3R)-3-methylpiperidin-1-yl]butyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 346.40 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[4-[(3R)-3-methylpiperidin-1-yl]butyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 94467076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).