1-[4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide

C22H28F3N5O3 — CID 135383772

IUPAC1-[4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide
SMILESCC(C)(O)CN(Cc1cccc(C(F)(F)F)c1)C1CCN(C(=O)n2ccc(C(N)=O)n2)CC1
InChIInChI=1S/C22H28F3N5O3/c1-21(2,33)14-29(13-15-4-3-5-16(12-15)22(23,24)25)17-6-9-28(10-7-17)20(32)30-11-8-18(27-30)19(26)31/h3-5,8,11-12,17,33H,6-7,9-10,13-14H2,1-2H3,(H2,26,31)
InChIKeySSWAEQLNULZBQR-UHFFFAOYSA-N
MW467.49 g/mol
LogP2.71
Rot. Bonds6

About 1-[4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide

1-[4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide (PubChem CID 135383772) has the molecular formula C22H28F3N5O3 and a molecular weight of 467.49 g/mol. Its IUPAC name is 1-[4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide
PubChem CID135383772
Molecular FormulaC22H28F3N5O3
Molecular Weight467.49 g/mol
Exact Mass467.21
IUPAC Name1-[4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide
SMILESCC(C)(O)CN(Cc1cccc(C(F)(F)F)c1)C1CCN(C(=O)n2ccc(C(N)=O)n2)CC1
InChIInChI=1S/C22H28F3N5O3/c1-21(2,33)14-29(13-15-4-3-5-16(12-15)22(23,24)25)17-6-9-28(10-7-17)20(32)30-11-8-18(27-30)19(26)31/h3-5,8,11-12,17,33H,6-7,9-10,13-14H2,1-2H3,(H2,26,31)
InChIKeySSWAEQLNULZBQR-UHFFFAOYSA-N
XLogP2.71
TPSA104.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(2-fluorobenzyl)-3-piperidinyl]-N,1-dimethyl-1H-pyrazole-5-carboxamide
CID 24820103
(R)-1-(2-methyl-4-(2-(pyrrolidin-1-yl)-4-(trifluoromethyl)-benzyl)piperazine-1-carbonyl)-1H-pyrazole-3-carboxamide
CID 135384044
N-(1-(3-carbamoyl-1H-pyrazole-1-carbonyl)piperidin-4-yl)-N-(3-(trifluoromethyl)-benzyl)glycine
CID 135384050
1-(1-(3-methyl-5-(trifluoromethyl)-benzyl)-1,8-diazaspiro[4.5]-decane-8-carbonyl)-1H-pyrazole-3-carboxylic acid
CID 135384098
1-(2-(3-(trifluoromethyl)-benzyl)-2,8-diazaspiro[4.5]-decane-8-carbonyl)-1H-pyrazole-3-carboxamide
CID 135384237
1-(4-methyl-4-methyl(3-(trifluoromethyl)-benzyl)amino)-piperidine-1-carbonyl)-1H-pyrazole-3-carboxamide
CID 135384261
1-((2R,4R)-2-methyl-4-(methyl(3-(trifluoromethyl)-benzyl)amino)-piperidine-1-carbonyl)-1H-pyrazole-3-carboxamide
CID 135384262
1-((2S,4R)-2-methyl-4-(methyl(3-(trifluoromethyl)-benzyl)amino)-piperidine-1-carbonyl)-1H-pyrazole-3-carboxamide
CID 135384277
1-(4-(2-(pyrrolidin-1-yl)-4-(trifluoromethyl)-benzyl)piperazine-1-carbonyl)-1H-pyrazole-3-carboxamide
CID 135384464
N-methyl-1-(5-(3-(trifluoromethyl)-benzyl)-octahydropyrrolo-[3,4-c]pyrrole-2-carbonyl)-1H-pyrazole-3-carboxamide
CID 135384504
1-((2R,4S)-2-methyl-4-(methyl(3-(trifluoromethyl)-benzyl)amino)-piperidine-1-carbonyl)-1H-pyrazole-3-carboxamide
CID 135384530
1-(4-(methyl(3-(trifluoromethyl)-benzyl)amino)-piperidine-1-carbonyl)-1H-pyrazole-3-carboxamide
CID 135384533

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide (CID 135383772) is 1-[4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide is CC(C)(O)CN(Cc1cccc(C(F)(F)F)c1)C1CCN(C(=O)n2ccc(C(N)=O)n2)CC1.
What is the InChIKey of 1-[4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide?
The InChIKey is SSWAEQLNULZBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N5O3/c1-21(2,33)14-29(13-15-4-3-5-16(12-15)22(23,24)25)17-6-9-28(10-7-17)20(32)30-11-8-18(27-30)19(26)31/h3-5,8,11-12,17,33H,6-7,9-10,13-14H2,1-2H3,(H2,26,31).
What are the key properties of 1-[4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide?
1-[4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide has a molecular weight of 467.49 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxamide is sourced from PubChem (CID 135383772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).