4-(2-chlorophenyl)-N-[3-(2,6-difluorophenyl)-1-oxo-1-[[(2S)-1-oxo-1-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)hexan-2-yl]amino]propan-2-yl]benzamide

C35H30ClF2N5O4 — CID 10009547

IUPAC4-(2-chlorophenyl)-N-[3-(2,6-difluorophenyl)-1-oxo-1-[[(2S)-1-oxo-1-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)hexan-2-yl]amino]propan-2-yl]benzamide
SMILESCCCC[C@H](NC(=O)C(Cc1c(F)cccc1F)NC(=O)c1ccc(-c2ccccc2Cl)cc1)C(=O)c1nnc(-c2ccncc2)o1
InChIInChI=1S/C35H30ClF2N5O4/c1-2-3-11-29(31(44)35-43-42-34(47-35)23-16-18-39-19-17-23)40-33(46)30(20-25-27(37)9-6-10-28(25)38)41-32(45)22-14-12-21(13-15-22)24-7-4-5-8-26(24)36/h4-10,12-19,29-30H,2-3,11,20H2,1H3,(H,40,46)(H,41,45)/t29-,30?/m0/s1
InChIKeyIXTPRFIXZNBIOZ-UFXYQILXSA-N
MW658.11 g/mol
LogP6.63
Rot. Bonds13

About 4-(2-chlorophenyl)-N-[3-(2,6-difluorophenyl)-1-oxo-1-[[(2S)-1-oxo-1-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)hexan-2-yl]amino]propan-2-yl]benzamide

4-(2-chlorophenyl)-N-[3-(2,6-difluorophenyl)-1-oxo-1-[[(2S)-1-oxo-1-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)hexan-2-yl]amino]propan-2-yl]benzamide (PubChem CID 10009547) has the molecular formula C35H30ClF2N5O4 and a molecular weight of 658.11 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-N-[3-(2,6-difluorophenyl)-1-oxo-1-[[(2S)-1-oxo-1-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)hexan-2-yl]amino]propan-2-yl]benzamide.

Molecular Properties

Compound Name4-(2-chlorophenyl)-N-[3-(2,6-difluorophenyl)-1-oxo-1-[[(2S)-1-oxo-1-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)hexan-2-yl]amino]propan-2-yl]benzamide
PubChem CID10009547
Molecular FormulaC35H30ClF2N5O4
Molecular Weight658.11 g/mol
Exact Mass657.20
IUPAC Name4-(2-chlorophenyl)-N-[3-(2,6-difluorophenyl)-1-oxo-1-[[(2S)-1-oxo-1-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)hexan-2-yl]amino]propan-2-yl]benzamide
SMILESCCCC[C@H](NC(=O)C(Cc1c(F)cccc1F)NC(=O)c1ccc(-c2ccccc2Cl)cc1)C(=O)c1nnc(-c2ccncc2)o1
InChIInChI=1S/C35H30ClF2N5O4/c1-2-3-11-29(31(44)35-43-42-34(47-35)23-16-18-39-19-17-23)40-33(46)30(20-25-27(37)9-6-10-28(25)38)41-32(45)22-14-12-21(13-15-22)24-7-4-5-8-26(24)36/h4-10,12-19,29-30H,2-3,11,20H2,1H3,(H,40,46)(H,41,45)/t29-,30?/m0/s1
InChIKeyIXTPRFIXZNBIOZ-UFXYQILXSA-N
XLogP6.63
TPSA127.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.11
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-oxo-1-(5-phenyl-1,3,4-oxadiazol-2-yl)hexan-2-yl]formamide
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N-[(2R,4S)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-4-phenylpentan-2-yl]-4-(2-chlorophenyl)benzamide;N-[(2S,4S)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-4-phenylpentan-2-yl]-4-(2-chlorophenyl)benzamide
CID 159035593
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N-(3-chloro-2-methylphenyl)-4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 41466869
N-[1-oxo-1-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)hexan-2-yl]formamide
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CID 90780811

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-N-[3-(2,6-difluorophenyl)-1-oxo-1-[[(2S)-1-oxo-1-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)hexan-2-yl]amino]propan-2-yl]benzamide?
The IUPAC name of 4-(2-chlorophenyl)-N-[3-(2,6-difluorophenyl)-1-oxo-1-[[(2S)-1-oxo-1-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)hexan-2-yl]amino]propan-2-yl]benzamide (CID 10009547) is 4-(2-chlorophenyl)-N-[3-(2,6-difluorophenyl)-1-oxo-1-[[(2S)-1-oxo-1-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)hexan-2-yl]amino]propan-2-yl]benzamide.
What is the SMILES notation for 4-(2-chlorophenyl)-N-[3-(2,6-difluorophenyl)-1-oxo-1-[[(2S)-1-oxo-1-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)hexan-2-yl]amino]propan-2-yl]benzamide?
The canonical SMILES for 4-(2-chlorophenyl)-N-[3-(2,6-difluorophenyl)-1-oxo-1-[[(2S)-1-oxo-1-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)hexan-2-yl]amino]propan-2-yl]benzamide is CCCC[C@H](NC(=O)C(Cc1c(F)cccc1F)NC(=O)c1ccc(-c2ccccc2Cl)cc1)C(=O)c1nnc(-c2ccncc2)o1.
What is the InChIKey of 4-(2-chlorophenyl)-N-[3-(2,6-difluorophenyl)-1-oxo-1-[[(2S)-1-oxo-1-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)hexan-2-yl]amino]propan-2-yl]benzamide?
The InChIKey is IXTPRFIXZNBIOZ-UFXYQILXSA-N. The full InChI is InChI=1S/C35H30ClF2N5O4/c1-2-3-11-29(31(44)35-43-42-34(47-35)23-16-18-39-19-17-23)40-33(46)30(20-25-27(37)9-6-10-28(25)38)41-32(45)22-14-12-21(13-15-22)24-7-4-5-8-26(24)36/h4-10,12-19,29-30H,2-3,11,20H2,1H3,(H,40,46)(H,41,45)/t29-,30?/m0/s1.
What are the key properties of 4-(2-chlorophenyl)-N-[3-(2,6-difluorophenyl)-1-oxo-1-[[(2S)-1-oxo-1-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)hexan-2-yl]amino]propan-2-yl]benzamide?
4-(2-chlorophenyl)-N-[3-(2,6-difluorophenyl)-1-oxo-1-[[(2S)-1-oxo-1-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)hexan-2-yl]amino]propan-2-yl]benzamide has a molecular weight of 658.11 g/mol, XLogP of 6.63, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-N-[3-(2,6-difluorophenyl)-1-oxo-1-[[(2S)-1-oxo-1-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)hexan-2-yl]amino]propan-2-yl]benzamide is sourced from PubChem (CID 10009547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).