2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl N-(1,2-benzoxazol-7-yl)carbamate

C22H22FN3O4 — CID 54509594

IUPAC2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl N-(1,2-benzoxazol-7-yl)carbamate
SMILESO=C(Nc1cccc2cnoc12)OCCN1CCC(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H22FN3O4/c23-18-6-4-15(5-7-18)20(27)16-8-10-26(11-9-16)12-13-29-22(28)25-19-3-1-2-17-14-24-30-21(17)19/h1-7,14,16H,8-13H2,(H,25,28)
InChIKeyYIDYRSGPTGQMKL-UHFFFAOYSA-N
MW411.43 g/mol
LogP4.11
Rot. Bonds6

About 2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl N-(1,2-benzoxazol-7-yl)carbamate

2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl N-(1,2-benzoxazol-7-yl)carbamate (PubChem CID 54509594) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is 2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl N-(1,2-benzoxazol-7-yl)carbamate.

Molecular Properties

Compound Name2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl N-(1,2-benzoxazol-7-yl)carbamate
PubChem CID54509594
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Name2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl N-(1,2-benzoxazol-7-yl)carbamate
SMILESO=C(Nc1cccc2cnoc12)OCCN1CCC(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H22FN3O4/c23-18-6-4-15(5-7-18)20(27)16-8-10-26(11-9-16)12-13-29-22(28)25-19-3-1-2-17-14-24-30-21(17)19/h1-7,14,16H,8-13H2,(H,25,28)
InChIKeyYIDYRSGPTGQMKL-UHFFFAOYSA-N
XLogP4.11
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl N-(2,3-dihydro-1H-indol-4-yl)carbamate
CID 54312444
2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl N-quinolin-6-ylcarbamate
CID 54121890
3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl N-(1-benzofuran-4-yl)carbamate
CID 54487038
2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl N-(1,2-benzothiazol-5-yl)carbamate
CID 54554945
2-[4-(4-bromobenzoyl)piperidin-1-yl]ethyl N-(1-benzofuran-4-yl)carbamate
CID 54194189
2-[4-(4-bromobenzoyl)piperidin-1-yl]ethyl N-(1,3-benzothiazol-4-yl)carbamate
CID 54491556
3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl N-(2,3-dihydro-1H-indol-7-yl)carbamate
CID 54110968
2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl N-(4-phenylimidazolidin-1-yl)carbamate
CID 57152689
2-[4-(4-iodobenzoyl)piperidin-1-yl]ethyl N-quinoxalin-5-ylcarbamate
CID 54072288
3-[4-(4-iodobenzoyl)piperidin-1-yl]propyl N-(1H-indol-7-yl)carbamate
CID 54158887
3-[4-(4-bromobenzoyl)piperidin-1-yl]propyl N-(1-benzofuran-4-yl)carbamate
CID 67841945
2-[4-(4-bromobenzoyl)piperidin-1-yl]ethyl N-(1H-indol-5-yl)carbamate
CID 54032136

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl N-(1,2-benzoxazol-7-yl)carbamate?
The IUPAC name of 2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl N-(1,2-benzoxazol-7-yl)carbamate (CID 54509594) is 2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl N-(1,2-benzoxazol-7-yl)carbamate.
What is the SMILES notation for 2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl N-(1,2-benzoxazol-7-yl)carbamate?
The canonical SMILES for 2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl N-(1,2-benzoxazol-7-yl)carbamate is O=C(Nc1cccc2cnoc12)OCCN1CCC(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl N-(1,2-benzoxazol-7-yl)carbamate?
The InChIKey is YIDYRSGPTGQMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4/c23-18-6-4-15(5-7-18)20(27)16-8-10-26(11-9-16)12-13-29-22(28)25-19-3-1-2-17-14-24-30-21(17)19/h1-7,14,16H,8-13H2,(H,25,28).
What are the key properties of 2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl N-(1,2-benzoxazol-7-yl)carbamate?
2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl N-(1,2-benzoxazol-7-yl)carbamate has a molecular weight of 411.43 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl N-(1,2-benzoxazol-7-yl)carbamate is sourced from PubChem (CID 54509594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).