N-[1-[[2-(1,1-difluoroethyl)-4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide

C20H19F5N4O3 — CID 166629916

IUPACN-[1-[[2-(1,1-difluoroethyl)-4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide
SMILESCC(C)(O)c1cc(C(=O)Nc2cnn(Cc3ccc(C(F)(F)F)cc3C(C)(F)F)c2)no1
InChIInChI=1S/C20H19F5N4O3/c1-18(2,31)16-7-15(28-32-16)17(30)27-13-8-26-29(10-13)9-11-4-5-12(20(23,24)25)6-14(11)19(3,21)22/h4-8,10,31H,9H2,1-3H3,(H,27,30)
InChIKeyCELMSJQEDYBZGF-UHFFFAOYSA-N
MW458.39 g/mol
LogP4.53
Rot. Bonds6

About N-[1-[[2-(1,1-difluoroethyl)-4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide

N-[1-[[2-(1,1-difluoroethyl)-4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide (PubChem CID 166629916) has the molecular formula C20H19F5N4O3 and a molecular weight of 458.39 g/mol. Its IUPAC name is N-[1-[[2-(1,1-difluoroethyl)-4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[[2-(1,1-difluoroethyl)-4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide
PubChem CID166629916
Molecular FormulaC20H19F5N4O3
Molecular Weight458.39 g/mol
Exact Mass458.14
IUPAC NameN-[1-[[2-(1,1-difluoroethyl)-4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide
SMILESCC(C)(O)c1cc(C(=O)Nc2cnn(Cc3ccc(C(F)(F)F)cc3C(C)(F)F)c2)no1
InChIInChI=1S/C20H19F5N4O3/c1-18(2,31)16-7-15(28-32-16)17(30)27-13-8-26-29(10-13)9-11-4-5-12(20(23,24)25)6-14(11)19(3,21)22/h4-8,10,31H,9H2,1-3H3,(H,27,30)
InChIKeyCELMSJQEDYBZGF-UHFFFAOYSA-N
XLogP4.53
TPSA93.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(3-chloro-2-pyridinyl)-1,2-oxazole-3-carboxamide
CID 151929380
N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-phenylpyridine-3-carboxamide
CID 153087365
N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-(pyrimidin-2-ylamino)-1,3-thiazole-5-carboxamide
CID 157022856
N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-propan-2-yl-1,2-oxazole-3-carboxamide
CID 22427565
5-pyridin-2-yl-N-[1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide
CID 146220594
4-chloro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346964
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19447936
N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-5-pyrimidin-2-yl-1,2-oxazole-3-carboxamide
CID 148576117
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267705
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 4865164
N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-prop-1-en-2-yl-1,2-oxazole-3-carboxamide
CID 146220506
2,4-dichloro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346965

Frequently Asked Questions

What is the IUPAC name of N-[1-[[2-(1,1-difluoroethyl)-4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[1-[[2-(1,1-difluoroethyl)-4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide (CID 166629916) is N-[1-[[2-(1,1-difluoroethyl)-4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[1-[[2-(1,1-difluoroethyl)-4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[1-[[2-(1,1-difluoroethyl)-4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide is CC(C)(O)c1cc(C(=O)Nc2cnn(Cc3ccc(C(F)(F)F)cc3C(C)(F)F)c2)no1.
What is the InChIKey of N-[1-[[2-(1,1-difluoroethyl)-4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide?
The InChIKey is CELMSJQEDYBZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F5N4O3/c1-18(2,31)16-7-15(28-32-16)17(30)27-13-8-26-29(10-13)9-11-4-5-12(20(23,24)25)6-14(11)19(3,21)22/h4-8,10,31H,9H2,1-3H3,(H,27,30).
What are the key properties of N-[1-[[2-(1,1-difluoroethyl)-4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide?
N-[1-[[2-(1,1-difluoroethyl)-4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide has a molecular weight of 458.39 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[2-(1,1-difluoroethyl)-4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-5-(2-hydroxypropan-2-yl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 166629916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).