N-[[4-(4-fluorocyclohexyl)-5-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide

C26H30F4N6O4 — CID 176766139

IUPACN-[[4-(4-fluorocyclohexyl)-5-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide
SMILESCOC[C@H](c1ccc2oc(CNC(=O)c3ccnn3C)nc2c1C1CCC(F)CC1)N1C[C@@H](C(F)(F)F)NC1=O
InChIInChI=1S/C26H30F4N6O4/c1-35-17(9-10-32-35)24(37)31-11-21-34-23-19(40-21)8-7-16(22(23)14-3-5-15(27)6-4-14)18(13-39-2)36-12-20(26(28,29)30)33-25(36)38/h7-10,14-15,18,20H,3-6,11-13H2,1-2H3,(H,31,37)(H,33,38)/t14?,15?,18-,20+/m1/s1
InChIKeyHDHUTJKUGUPMMX-KUIQPFCPSA-N
MW566.56 g/mol
LogP4.13
Rot. Bonds8

About N-[[4-(4-fluorocyclohexyl)-5-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide

N-[[4-(4-fluorocyclohexyl)-5-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide (PubChem CID 176766139) has the molecular formula C26H30F4N6O4 and a molecular weight of 566.56 g/mol. Its IUPAC name is N-[[4-(4-fluorocyclohexyl)-5-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-fluorocyclohexyl)-5-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide
PubChem CID176766139
Molecular FormulaC26H30F4N6O4
Molecular Weight566.56 g/mol
Exact Mass566.23
IUPAC NameN-[[4-(4-fluorocyclohexyl)-5-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide
SMILESCOC[C@H](c1ccc2oc(CNC(=O)c3ccnn3C)nc2c1C1CCC(F)CC1)N1C[C@@H](C(F)(F)F)NC1=O
InChIInChI=1S/C26H30F4N6O4/c1-35-17(9-10-32-35)24(37)31-11-21-34-23-19(40-21)8-7-16(22(23)14-3-5-15(27)6-4-14)18(13-39-2)36-12-20(26(28,29)30)33-25(36)38/h7-10,14-15,18,20H,3-6,11-13H2,1-2H3,(H,31,37)(H,33,38)/t14?,15?,18-,20+/m1/s1
InChIKeyHDHUTJKUGUPMMX-KUIQPFCPSA-N
XLogP4.13
TPSA114.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.56
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[4-(4-fluorocyclohexyl)-5-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide with MolForge

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Related Compounds

2-(2-fluorobenzyl)-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-6-carboxamide
CID 24794129
N-[1-(1-methylpyrazol-4-yl)ethyl]-2-propan-2-yl-1,3-benzoxazole-5-carboxamide
CID 24793866
US10807952, Cmp No. 56
CID 135221622
US10807952, Cmp No. 57
CID 135221695
US10766893, Example 14a
CID 138692690
N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-(4-methoxybenzyl)-1,3-benzoxazole-6-carboxamide
CID 24790494
N-ethyl-2-[(4-methoxyphenyl)methyl]-N-(2-pyrazol-1-ylethyl)-1,3-benzoxazole-6-carboxamide
CID 24791657
N-[1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(2-fluorobenzyl)-1,3-benzoxazole-6-carboxamide
CID 24793865
2-(3-fluorophenyl)-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
CID 42341545
2-[1-tert-butyl-5-(1H-pyrrol-2-yl)pyrazol-3-yl]-5-methyl-1,3-benzoxazole
CID 163363524
4-[2-cyclopropyl-7-(difluoromethoxy)indazol-4-yl]-N-(2-methylpropyl)pyridine-2-carboxamide
CID 175435808
N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(4-methoxybenzyl)-1,3-benzoxazole-6-carboxamide
CID 24790186

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-fluorocyclohexyl)-5-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[[4-(4-fluorocyclohexyl)-5-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide (CID 176766139) is N-[[4-(4-fluorocyclohexyl)-5-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[[4-(4-fluorocyclohexyl)-5-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[[4-(4-fluorocyclohexyl)-5-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide is COC[C@H](c1ccc2oc(CNC(=O)c3ccnn3C)nc2c1C1CCC(F)CC1)N1C[C@@H](C(F)(F)F)NC1=O.
What is the InChIKey of N-[[4-(4-fluorocyclohexyl)-5-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is HDHUTJKUGUPMMX-KUIQPFCPSA-N. The full InChI is InChI=1S/C26H30F4N6O4/c1-35-17(9-10-32-35)24(37)31-11-21-34-23-19(40-21)8-7-16(22(23)14-3-5-15(27)6-4-14)18(13-39-2)36-12-20(26(28,29)30)33-25(36)38/h7-10,14-15,18,20H,3-6,11-13H2,1-2H3,(H,31,37)(H,33,38)/t14?,15?,18-,20+/m1/s1.
What are the key properties of N-[[4-(4-fluorocyclohexyl)-5-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide?
N-[[4-(4-fluorocyclohexyl)-5-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 566.56 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-fluorocyclohexyl)-5-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 176766139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).