propan-2-yl 4-[5-[4-(cyclopropylcarbamoyl)-3-fluorophenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate

C26H28FN3O4 — CID 71257268

IUPACpropan-2-yl 4-[5-[4-(cyclopropylcarbamoyl)-3-fluorophenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(c2nc3cc(-c4ccc(C(=O)NC5CC5)c(F)c4)ccc3o2)CC1
InChIInChI=1S/C26H28FN3O4/c1-15(2)33-26(32)30-11-9-16(10-12-30)25-29-22-14-18(4-8-23(22)34-25)17-3-7-20(21(27)13-17)24(31)28-19-5-6-19/h3-4,7-8,13-16,19H,5-6,9-12H2,1-2H3,(H,28,31)
InChIKeyHVSZYYYVKUUENS-UHFFFAOYSA-N
MW465.53 g/mol
LogP5.25
Rot. Bonds5

About propan-2-yl 4-[5-[4-(cyclopropylcarbamoyl)-3-fluorophenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate

propan-2-yl 4-[5-[4-(cyclopropylcarbamoyl)-3-fluorophenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate (PubChem CID 71257268) has the molecular formula C26H28FN3O4 and a molecular weight of 465.53 g/mol. Its IUPAC name is propan-2-yl 4-[5-[4-(cyclopropylcarbamoyl)-3-fluorophenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-[4-(cyclopropylcarbamoyl)-3-fluorophenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
PubChem CID71257268
Molecular FormulaC26H28FN3O4
Molecular Weight465.53 g/mol
Exact Mass465.21
IUPAC Namepropan-2-yl 4-[5-[4-(cyclopropylcarbamoyl)-3-fluorophenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(c2nc3cc(-c4ccc(C(=O)NC5CC5)c(F)c4)ccc3o2)CC1
InChIInChI=1S/C26H28FN3O4/c1-15(2)33-26(32)30-11-9-16(10-12-30)25-29-22-14-18(4-8-23(22)34-25)17-3-7-20(21(27)13-17)24(31)28-19-5-6-19/h3-4,7-8,13-16,19H,5-6,9-12H2,1-2H3,(H,28,31)
InChIKeyHVSZYYYVKUUENS-UHFFFAOYSA-N
XLogP5.25
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.53
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 4-[5-[4-(cyclopropylcarbamoyl)-3-fluorophenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

2-methylpropyl 4-[5-[3-fluoro-4-(methylcarbamoyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
CID 71475507
propan-2-yl 4-[5-(4-methylphenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
CID 71263395
propan-2-yl 4-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
CID 71114200
tert-butyl 4-[5-(4-carbamoyl-3-fluorophenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
CID 71114210
6-[2-(1-propan-2-yloxycarbonylpiperidin-4-yl)-1,3-benzoxazol-5-yl]pyridine-3-carboxylic acid
CID 71114203
2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-cyclopropylpropanamide
CID 60512011
pentan-3-yl 4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate
CID 71114201
2-tert-butyl-4-[5-(3-fluoro-4-propan-2-yloxyphenyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid
CID 122444361
N-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-2,4-difluorobenzamide
CID 55376798
3-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-methylbutan-1-one
CID 120503150
2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(2,5-difluorophenyl)propanamide
CID 55766507
methyl N-[2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]carbamate
CID 51124820

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[5-[4-(cyclopropylcarbamoyl)-3-fluorophenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[5-[4-(cyclopropylcarbamoyl)-3-fluorophenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate (CID 71257268) is propan-2-yl 4-[5-[4-(cyclopropylcarbamoyl)-3-fluorophenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[5-[4-(cyclopropylcarbamoyl)-3-fluorophenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[5-[4-(cyclopropylcarbamoyl)-3-fluorophenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(c2nc3cc(-c4ccc(C(=O)NC5CC5)c(F)c4)ccc3o2)CC1.
What is the InChIKey of propan-2-yl 4-[5-[4-(cyclopropylcarbamoyl)-3-fluorophenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate?
The InChIKey is HVSZYYYVKUUENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O4/c1-15(2)33-26(32)30-11-9-16(10-12-30)25-29-22-14-18(4-8-23(22)34-25)17-3-7-20(21(27)13-17)24(31)28-19-5-6-19/h3-4,7-8,13-16,19H,5-6,9-12H2,1-2H3,(H,28,31).
What are the key properties of propan-2-yl 4-[5-[4-(cyclopropylcarbamoyl)-3-fluorophenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate?
propan-2-yl 4-[5-[4-(cyclopropylcarbamoyl)-3-fluorophenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate has a molecular weight of 465.53 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[5-[4-(cyclopropylcarbamoyl)-3-fluorophenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 71257268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).