4-[5-[3-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)benzamide

C39H45F2N5O4 — CID 140886502

IUPAC4-[5-[3-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)benzamide
SMILESCCN1CCC(NC(=O)c2ccc(-c3nn(-c4ccccc4)c(CC(=O)C[C@@H]4CN(CCOC)O[C@H]4c4ccc(F)c(F)c4)c3C)cc2)CC1
InChIInChI=1S/C39H45F2N5O4/c1-4-44-18-16-31(17-19-44)42-39(48)28-12-10-27(11-13-28)37-26(2)36(46(43-37)32-8-6-5-7-9-32)24-33(47)22-30-25-45(20-21-49-3)50-38(30)29-14-15-34(40)35(41)23-29/h5-15,23,30-31,38H,4,16-22,24-25H2,1-3H3,(H,42,48)/t30-,38+/m1/s1
InChIKeyGOTBCHKAOBRENE-KLFBTDGFSA-N
MW685.82 g/mol
LogP6.09
Rot. Bonds13

About 4-[5-[3-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)benzamide

4-[5-[3-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)benzamide (PubChem CID 140886502) has the molecular formula C39H45F2N5O4 and a molecular weight of 685.82 g/mol. Its IUPAC name is 4-[5-[3-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[5-[3-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)benzamide
PubChem CID140886502
Molecular FormulaC39H45F2N5O4
Molecular Weight685.82 g/mol
Exact Mass685.34
IUPAC Name4-[5-[3-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)benzamide
SMILESCCN1CCC(NC(=O)c2ccc(-c3nn(-c4ccccc4)c(CC(=O)C[C@@H]4CN(CCOC)O[C@H]4c4ccc(F)c(F)c4)c3C)cc2)CC1
InChIInChI=1S/C39H45F2N5O4/c1-4-44-18-16-31(17-19-44)42-39(48)28-12-10-27(11-13-28)37-26(2)36(46(43-37)32-8-6-5-7-9-32)24-33(47)22-30-25-45(20-21-49-3)50-38(30)29-14-15-34(40)35(41)23-29/h5-15,23,30-31,38H,4,16-22,24-25H2,1-3H3,(H,42,48)/t30-,38+/m1/s1
InChIKeyGOTBCHKAOBRENE-KLFBTDGFSA-N
XLogP6.09
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.82
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[5-[3-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[5-[3-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)benzamide (CID 140886502) is 4-[5-[3-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[5-[3-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[5-[3-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)benzamide is CCN1CCC(NC(=O)c2ccc(-c3nn(-c4ccccc4)c(CC(=O)C[C@@H]4CN(CCOC)O[C@H]4c4ccc(F)c(F)c4)c3C)cc2)CC1.
What is the InChIKey of 4-[5-[3-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)benzamide?
The InChIKey is GOTBCHKAOBRENE-KLFBTDGFSA-N. The full InChI is InChI=1S/C39H45F2N5O4/c1-4-44-18-16-31(17-19-44)42-39(48)28-12-10-27(11-13-28)37-26(2)36(46(43-37)32-8-6-5-7-9-32)24-33(47)22-30-25-45(20-21-49-3)50-38(30)29-14-15-34(40)35(41)23-29/h5-15,23,30-31,38H,4,16-22,24-25H2,1-3H3,(H,42,48)/t30-,38+/m1/s1.
What are the key properties of 4-[5-[3-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)benzamide?
4-[5-[3-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)benzamide has a molecular weight of 685.82 g/mol, XLogP of 6.09, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-[(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)benzamide is sourced from PubChem (CID 140886502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).