N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]naphthalene-2-carboxamide

C21H22F3N3O2 — CID 59544180

IUPACN-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]naphthalene-2-carboxamide
SMILESCc1c([C@@H](C)NC(=O)c2ccc3cc([C@](C)(O)C(F)(F)F)ccc3c2)cnn1C
InChIInChI=1S/C21H22F3N3O2/c1-12(18-11-25-27(4)13(18)2)26-19(28)16-6-5-15-10-17(8-7-14(15)9-16)20(3,29)21(22,23)24/h5-12,29H,1-4H3,(H,26,28)/t12-,20+/m1/s1
InChIKeyIZROQLNXTZBVPM-ODXCJYRJSA-N
MW405.42 g/mol
LogP4.14
Rot. Bonds4

About N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]naphthalene-2-carboxamide

N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]naphthalene-2-carboxamide (PubChem CID 59544180) has the molecular formula C21H22F3N3O2 and a molecular weight of 405.42 g/mol. Its IUPAC name is N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]naphthalene-2-carboxamide
PubChem CID59544180
Molecular FormulaC21H22F3N3O2
Molecular Weight405.42 g/mol
Exact Mass405.17
IUPAC NameN-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]naphthalene-2-carboxamide
SMILESCc1c([C@@H](C)NC(=O)c2ccc3cc([C@](C)(O)C(F)(F)F)ccc3c2)cnn1C
InChIInChI=1S/C21H22F3N3O2/c1-12(18-11-25-27(4)13(18)2)26-19(28)16-6-5-15-10-17(8-7-14(15)9-16)20(3,29)21(22,23)24/h5-12,29H,1-4H3,(H,26,28)/t12-,20+/m1/s1
InChIKeyIZROQLNXTZBVPM-ODXCJYRJSA-N
XLogP4.14
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]benzamide;hydrochloride
CID 119730438
N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-(2,2,2-trifluoroethoxy)benzamide
CID 19469039
N-[1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carboxamide
CID 24946763
6-bromo-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]pyridine-3-carboxamide
CID 66462120
N-[1-[1-(2-hydroxy-2-methylpropyl)-5-methylpyrazol-4-yl]ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carboxamide
CID 24946589
N-[(1S)-1-(5-chloro-1-methylpyrazol-4-yl)ethyl]-2-(1,1,2,2,2-pentafluoroethyl)quinoline-6-carboxamide
CID 59544185
2-(aminomethyl)-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]pyridine-4-carboxamide
CID 114325728
4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-[(1S)-1-(1,5-dimethylpyrazol-4-yl)ethyl]benzamide
CID 100844657
2-[5-methyl-4-[1-[[2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carbonyl]amino]ethyl]pyrazol-1-yl]acetic acid
CID 67181242
N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 43073936
3-bromo-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-5-methylbenzamide
CID 104852148
5-bromo-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]thiophene-3-carboxamide
CID 47027992

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]naphthalene-2-carboxamide?
The IUPAC name of N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]naphthalene-2-carboxamide (CID 59544180) is N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]naphthalene-2-carboxamide?
The canonical SMILES for N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]naphthalene-2-carboxamide is Cc1c([C@@H](C)NC(=O)c2ccc3cc([C@](C)(O)C(F)(F)F)ccc3c2)cnn1C.
What is the InChIKey of N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]naphthalene-2-carboxamide?
The InChIKey is IZROQLNXTZBVPM-ODXCJYRJSA-N. The full InChI is InChI=1S/C21H22F3N3O2/c1-12(18-11-25-27(4)13(18)2)26-19(28)16-6-5-15-10-17(8-7-14(15)9-16)20(3,29)21(22,23)24/h5-12,29H,1-4H3,(H,26,28)/t12-,20+/m1/s1.
What are the key properties of N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]naphthalene-2-carboxamide?
N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]naphthalene-2-carboxamide has a molecular weight of 405.42 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]naphthalene-2-carboxamide is sourced from PubChem (CID 59544180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).