N-[1-[[(2S)-1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-4-(trifluoromethoxy)benzamide

C29H31F3N4O6 — CID 10303878

IUPACN-[1-[[(2S)-1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-4-(trifluoromethoxy)benzamide
SMILESCCC[C@H](NC(=O)C1(NC(=O)c2ccc(OC(F)(F)F)cc2)CCCCC1)C(=O)c1nnc(-c2cccc(OC)c2)o1
InChIInChI=1S/C29H31F3N4O6/c1-3-8-22(23(37)26-36-35-25(41-26)19-9-7-10-21(17-19)40-2)33-27(39)28(15-5-4-6-16-28)34-24(38)18-11-13-20(14-12-18)42-29(30,31)32/h7,9-14,17,22H,3-6,8,15-16H2,1-2H3,(H,33,39)(H,34,38)/t22-/m0/s1
InChIKeyKMWOJLFOMSGXPY-QFIPXVFZSA-N
MW588.58 g/mol
LogP5.24
Rot. Bonds11

About N-[1-[[(2S)-1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-4-(trifluoromethoxy)benzamide

N-[1-[[(2S)-1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-4-(trifluoromethoxy)benzamide (PubChem CID 10303878) has the molecular formula C29H31F3N4O6 and a molecular weight of 588.58 g/mol. Its IUPAC name is N-[1-[[(2S)-1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[1-[[(2S)-1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-4-(trifluoromethoxy)benzamide
PubChem CID10303878
Molecular FormulaC29H31F3N4O6
Molecular Weight588.58 g/mol
Exact Mass588.22
IUPAC NameN-[1-[[(2S)-1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-4-(trifluoromethoxy)benzamide
SMILESCCC[C@H](NC(=O)C1(NC(=O)c2ccc(OC(F)(F)F)cc2)CCCCC1)C(=O)c1nnc(-c2cccc(OC)c2)o1
InChIInChI=1S/C29H31F3N4O6/c1-3-8-22(23(37)26-36-35-25(41-26)19-9-7-10-21(17-19)40-2)33-27(39)28(15-5-4-6-16-28)34-24(38)18-11-13-20(14-12-18)42-29(30,31)32/h7,9-14,17,22H,3-6,8,15-16H2,1-2H3,(H,33,39)(H,34,38)/t22-/m0/s1
InChIKeyKMWOJLFOMSGXPY-QFIPXVFZSA-N
XLogP5.24
TPSA132.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.58
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[1-[[(2S)-1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-4-(trifluoromethoxy)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2S)-1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[1-[[(2S)-1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-4-(trifluoromethoxy)benzamide (CID 10303878) is N-[1-[[(2S)-1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[1-[[(2S)-1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[1-[[(2S)-1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-4-(trifluoromethoxy)benzamide is CCC[C@H](NC(=O)C1(NC(=O)c2ccc(OC(F)(F)F)cc2)CCCCC1)C(=O)c1nnc(-c2cccc(OC)c2)o1.
What is the InChIKey of N-[1-[[(2S)-1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-4-(trifluoromethoxy)benzamide?
The InChIKey is KMWOJLFOMSGXPY-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H31F3N4O6/c1-3-8-22(23(37)26-36-35-25(41-26)19-9-7-10-21(17-19)40-2)33-27(39)28(15-5-4-6-16-28)34-24(38)18-11-13-20(14-12-18)42-29(30,31)32/h7,9-14,17,22H,3-6,8,15-16H2,1-2H3,(H,33,39)(H,34,38)/t22-/m0/s1.
What are the key properties of N-[1-[[(2S)-1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-4-(trifluoromethoxy)benzamide?
N-[1-[[(2S)-1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-4-(trifluoromethoxy)benzamide has a molecular weight of 588.58 g/mol, XLogP of 5.24, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(2S)-1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-1-oxopentan-2-yl]carbamoyl]cyclohexyl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 10303878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).