2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(2,5-difluorophenyl)propanamide

C21H20ClF2N3O2 — CID 55766507

IUPAC2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(2,5-difluorophenyl)propanamide
SMILESCC(C(=O)Nc1cc(F)ccc1F)N1CCC(c2nc3cc(Cl)ccc3o2)CC1
InChIInChI=1S/C21H20ClF2N3O2/c1-12(20(28)25-17-11-15(23)3-4-16(17)24)27-8-6-13(7-9-27)21-26-18-10-14(22)2-5-19(18)29-21/h2-5,10-13H,6-9H2,1H3,(H,25,28)
InChIKeyCBSTZOTVAGPXTJ-UHFFFAOYSA-N
MW419.86 g/mol
LogP4.97
Rot. Bonds4

About 2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(2,5-difluorophenyl)propanamide

2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(2,5-difluorophenyl)propanamide (PubChem CID 55766507) has the molecular formula C21H20ClF2N3O2 and a molecular weight of 419.86 g/mol. Its IUPAC name is 2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(2,5-difluorophenyl)propanamide.

Molecular Properties

Compound Name2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(2,5-difluorophenyl)propanamide
PubChem CID55766507
Molecular FormulaC21H20ClF2N3O2
Molecular Weight419.86 g/mol
Exact Mass419.12
IUPAC Name2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(2,5-difluorophenyl)propanamide
SMILESCC(C(=O)Nc1cc(F)ccc1F)N1CCC(c2nc3cc(Cl)ccc3o2)CC1
InChIInChI=1S/C21H20ClF2N3O2/c1-12(20(28)25-17-11-15(23)3-4-16(17)24)27-8-6-13(7-9-27)21-26-18-10-14(22)2-5-19(18)29-21/h2-5,10-13H,6-9H2,1H3,(H,25,28)
InChIKeyCBSTZOTVAGPXTJ-UHFFFAOYSA-N
XLogP4.97
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.86
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-cyclopropylpropanamide
CID 60512011
N-(1,3-benzodioxol-5-yl)-2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]propanamide
CID 60511927
3-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-methylbutan-1-one
CID 120503150
3-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(2-fluorophenyl)propanamide
CID 56525283
1-[1-(2,5-difluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid
CID 119905072
2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N,N-dimethyl-2-phenylacetamide
CID 55766693
N-(2,5-difluorophenyl)-2-[4-[4-[(5-fluoro-2-pyridinyl)amino]-6-methylpyrimidin-2-yl]piperidin-1-yl]propanamide
CID 127246655
(2S)-2-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 119856629
methyl N-[2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]carbamate
CID 51124820
4-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]pentan-1-one;dihydrochloride
CID 120564823
(2S)-2-[4-(2-chlorophenyl)piperazin-1-yl]-N-(2,5-difluorophenyl)propanamide
CID 9444967
(2R)-2-[4-(2-chlorophenyl)piperazin-1-yl]-N-(2,5-difluorophenyl)propanamide
CID 9444969

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(2,5-difluorophenyl)propanamide?
The IUPAC name of 2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(2,5-difluorophenyl)propanamide (CID 55766507) is 2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(2,5-difluorophenyl)propanamide.
What is the SMILES notation for 2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(2,5-difluorophenyl)propanamide?
The canonical SMILES for 2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(2,5-difluorophenyl)propanamide is CC(C(=O)Nc1cc(F)ccc1F)N1CCC(c2nc3cc(Cl)ccc3o2)CC1.
What is the InChIKey of 2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(2,5-difluorophenyl)propanamide?
The InChIKey is CBSTZOTVAGPXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N3O2/c1-12(20(28)25-17-11-15(23)3-4-16(17)24)27-8-6-13(7-9-27)21-26-18-10-14(22)2-5-19(18)29-21/h2-5,10-13H,6-9H2,1H3,(H,25,28).
What are the key properties of 2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(2,5-difluorophenyl)propanamide?
2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(2,5-difluorophenyl)propanamide has a molecular weight of 419.86 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(2,5-difluorophenyl)propanamide is sourced from PubChem (CID 55766507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).