N-[3-tert-butyl-1-(cyclobutylmethyl)pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzamide

C24H32F3N3O3 — CID 121305499

IUPACN-[3-tert-butyl-1-(cyclobutylmethyl)pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzamide
SMILESCC(C)(O)COc1ccc(C(F)(F)F)cc1C(=O)Nc1cc(C(C)(C)C)nn1CC1CCC1
InChIInChI=1S/C24H32F3N3O3/c1-22(2,3)19-12-20(30(29-19)13-15-7-6-8-15)28-21(31)17-11-16(24(25,26)27)9-10-18(17)33-14-23(4,5)32/h9-12,15,32H,6-8,13-14H2,1-5H3,(H,28,31)
InChIKeyHFGTYOMAAMFZET-UHFFFAOYSA-N
MW467.53 g/mol
LogP5.40
Rot. Bonds7

About N-[3-tert-butyl-1-(cyclobutylmethyl)pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzamide

N-[3-tert-butyl-1-(cyclobutylmethyl)pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzamide (PubChem CID 121305499) has the molecular formula C24H32F3N3O3 and a molecular weight of 467.53 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(cyclobutylmethyl)pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(cyclobutylmethyl)pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzamide
PubChem CID121305499
Molecular FormulaC24H32F3N3O3
Molecular Weight467.53 g/mol
Exact Mass467.24
IUPAC NameN-[3-tert-butyl-1-(cyclobutylmethyl)pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzamide
SMILESCC(C)(O)COc1ccc(C(F)(F)F)cc1C(=O)Nc1cc(C(C)(C)C)nn1CC1CCC1
InChIInChI=1S/C24H32F3N3O3/c1-22(2,3)19-12-20(30(29-19)13-15-7-6-8-15)28-21(31)17-11-16(24(25,26)27)9-10-18(17)33-14-23(4,5)32/h9-12,15,32H,6-8,13-14H2,1-5H3,(H,28,31)
InChIKeyHFGTYOMAAMFZET-UHFFFAOYSA-N
XLogP5.40
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.53
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-19-[(3S)-3-aminopyrrolidin-1-yl]-2-ethyl-3,7,16-trimethyl-11-oxa-3,16,20,22,23-pentazatetracyclo[19.2.1.05,10.017,22]tetracosa-1(23),5(10),6,8,17,19,21(24)-heptaen-4-one
CID 156020277
(2S)-21-[(3S)-3-aminopyrrolidin-1-yl]-2-ethyl-3,7,18-trimethyl-11-oxa-3,18,22,24,25-pentazatetracyclo[21.2.1.05,10.019,24]hexacosa-1(25),5(10),6,8,19,21,23(26)-heptaen-4-one
CID 154970330
(2S)-19-[(3S)-3-aminopyrrolidin-1-yl]-2-ethyl-3,7,18-trimethyl-11-oxa-3,16,20,22,23-pentazatetracyclo[19.2.1.05,10.017,22]tetracosa-1(23),5(10),6,8,17,19,21(24)-heptaen-4-one
CID 156010459
(2S)-19-[(3S)-3-aminopyrrolidin-1-yl]-2-ethyl-3,7-dimethyl-11-oxa-3,16,20,22,23-pentazatetracyclo[19.2.1.05,10.017,22]tetracosa-1(23),5(10),6,8,17,19,21(24)-heptaen-4-one
CID 156012492
(2S)-18-[(3S)-3-aminopyrrolidin-1-yl]-2-ethyl-3,7,15-trimethyl-11-oxa-3,15,19,21,22-pentazatetracyclo[18.2.1.05,10.016,21]tricosa-1(22),5(10),6,8,16,18,20(23)-heptaen-4-one
CID 156019854
(2S)-19-[(3S)-3-aminopyrrolidin-1-yl]-2-ethyl-3,7,16,18-tetramethyl-11-oxa-3,16,20,22,23-pentazatetracyclo[19.2.1.05,10.017,22]tetracosa-1(23),5(10),6,8,17,19,21(24)-heptaen-4-one
CID 156020910
2-methoxy-N-[1-methyl-3-(2-methylpropyl)pyrazol-5-yl]benzamide
CID 49176300
N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzamide
CID 162652636
N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-N-methyl-5-(trifluoromethyl)benzamide
CID 162669417
1-[2-[[[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]amino]methyl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol
CID 162670336
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Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(cyclobutylmethyl)pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-tert-butyl-1-(cyclobutylmethyl)pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzamide (CID 121305499) is N-[3-tert-butyl-1-(cyclobutylmethyl)pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-tert-butyl-1-(cyclobutylmethyl)pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-tert-butyl-1-(cyclobutylmethyl)pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzamide is CC(C)(O)COc1ccc(C(F)(F)F)cc1C(=O)Nc1cc(C(C)(C)C)nn1CC1CCC1.
What is the InChIKey of N-[3-tert-butyl-1-(cyclobutylmethyl)pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzamide?
The InChIKey is HFGTYOMAAMFZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N3O3/c1-22(2,3)19-12-20(30(29-19)13-15-7-6-8-15)28-21(31)17-11-16(24(25,26)27)9-10-18(17)33-14-23(4,5)32/h9-12,15,32H,6-8,13-14H2,1-5H3,(H,28,31).
What are the key properties of N-[3-tert-butyl-1-(cyclobutylmethyl)pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzamide?
N-[3-tert-butyl-1-(cyclobutylmethyl)pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzamide has a molecular weight of 467.53 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-(cyclobutylmethyl)pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 121305499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).