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

C27H30F5N5O5 — CID 176766163

IUPACN-[(R)-(3,3-difluorocyclohexyl)-[5-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]methyl]-4-ethyl-1,2-oxazole-3-carboxamide
SMILESCCc1conc1C(=O)N[C@@H](c1nc2cc([C@@H](COC)N3C[C@@H](C(F)(F)F)NC3=O)ccc2o1)C1CCCC(F)(F)C1
InChIInChI=1S/C27H30F5N5O5/c1-3-14-12-41-36-21(14)23(38)35-22(16-5-4-8-26(28,29)10-16)24-33-17-9-15(6-7-19(17)42-24)18(13-40-2)37-11-20(27(30,31)32)34-25(37)39/h6-7,9,12,16,18,20,22H,3-5,8,10-11,13H2,1-2H3,(H,34,39)(H,35,38)/t16?,18-,20+,22-/m1/s1
InChIKeyLBUZAXBSGGHWBZ-COGFGWLUSA-N
MW599.56 g/mol
LogP5.32
Rot. Bonds9

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

N-[(R)-(3,3-difluorocyclohexyl)-[5-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]methyl]-4-ethyl-1,2-oxazole-3-carboxamide (PubChem CID 176766163) has the molecular formula C27H30F5N5O5 and a molecular weight of 599.56 g/mol. Its IUPAC name is N-[(R)-(3,3-difluorocyclohexyl)-[5-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]methyl]-4-ethyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(R)-(3,3-difluorocyclohexyl)-[5-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]methyl]-4-ethyl-1,2-oxazole-3-carboxamide
PubChem CID176766163
Molecular FormulaC27H30F5N5O5
Molecular Weight599.56 g/mol
Exact Mass599.22
IUPAC NameN-[(R)-(3,3-difluorocyclohexyl)-[5-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]methyl]-4-ethyl-1,2-oxazole-3-carboxamide
SMILESCCc1conc1C(=O)N[C@@H](c1nc2cc([C@@H](COC)N3C[C@@H](C(F)(F)F)NC3=O)ccc2o1)C1CCCC(F)(F)C1
InChIInChI=1S/C27H30F5N5O5/c1-3-14-12-41-36-21(14)23(38)35-22(16-5-4-8-26(28,29)10-16)24-33-17-9-15(6-7-19(17)42-24)18(13-40-2)37-11-20(27(30,31)32)34-25(37)39/h6-7,9,12,16,18,20,22H,3-5,8,10-11,13H2,1-2H3,(H,34,39)(H,35,38)/t16?,18-,20+,22-/m1/s1
InChIKeyLBUZAXBSGGHWBZ-COGFGWLUSA-N
XLogP5.32
TPSA122.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.56
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[(R)-(3,3-difluorocyclohexyl)-[5-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]methyl]-4-ethyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(R)-(3,3-difluorocyclohexyl)-[5-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]methyl]-4-ethyl-1,2-oxazole-3-carboxamide (CID 176766163) is N-[(R)-(3,3-difluorocyclohexyl)-[5-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]methyl]-4-ethyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(R)-(3,3-difluorocyclohexyl)-[5-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]methyl]-4-ethyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(R)-(3,3-difluorocyclohexyl)-[5-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]methyl]-4-ethyl-1,2-oxazole-3-carboxamide is CCc1conc1C(=O)N[C@@H](c1nc2cc([C@@H](COC)N3C[C@@H](C(F)(F)F)NC3=O)ccc2o1)C1CCCC(F)(F)C1.
What is the InChIKey of N-[(R)-(3,3-difluorocyclohexyl)-[5-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]methyl]-4-ethyl-1,2-oxazole-3-carboxamide?
The InChIKey is LBUZAXBSGGHWBZ-COGFGWLUSA-N. The full InChI is InChI=1S/C27H30F5N5O5/c1-3-14-12-41-36-21(14)23(38)35-22(16-5-4-8-26(28,29)10-16)24-33-17-9-15(6-7-19(17)42-24)18(13-40-2)37-11-20(27(30,31)32)34-25(37)39/h6-7,9,12,16,18,20,22H,3-5,8,10-11,13H2,1-2H3,(H,34,39)(H,35,38)/t16?,18-,20+,22-/m1/s1.
What are the key properties of N-[(R)-(3,3-difluorocyclohexyl)-[5-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]methyl]-4-ethyl-1,2-oxazole-3-carboxamide?
N-[(R)-(3,3-difluorocyclohexyl)-[5-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]methyl]-4-ethyl-1,2-oxazole-3-carboxamide has a molecular weight of 599.56 g/mol, XLogP of 5.32, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-(3,3-difluorocyclohexyl)-[5-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]methyl]-4-ethyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 176766163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).