tert-butyl N-[1-[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]piperidin-4-yl]carbamate

C22H30FN5O3 — CID 60512696

IUPACtert-butyl N-[1-[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]piperidin-4-yl]carbamate
SMILESCc1cc(NC(=O)CN2CCC(NC(=O)OC(C)(C)C)CC2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H30FN5O3/c1-15-13-19(28(26-15)18-7-5-16(23)6-8-18)25-20(29)14-27-11-9-17(10-12-27)24-21(30)31-22(2,3)4/h5-8,13,17H,9-12,14H2,1-4H3,(H,24,30)(H,25,29)
InChIKeyRPYNVKLHPKTGIU-UHFFFAOYSA-N
MW431.51 g/mol
LogP3.25
Rot. Bonds5

About tert-butyl N-[1-[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]piperidin-4-yl]carbamate (PubChem CID 60512696) has the molecular formula C22H30FN5O3 and a molecular weight of 431.51 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]piperidin-4-yl]carbamate
PubChem CID60512696
Molecular FormulaC22H30FN5O3
Molecular Weight431.51 g/mol
Exact Mass431.23
IUPAC Nametert-butyl N-[1-[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]piperidin-4-yl]carbamate
SMILESCc1cc(NC(=O)CN2CCC(NC(=O)OC(C)(C)C)CC2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H30FN5O3/c1-15-13-19(28(26-15)18-7-5-16(23)6-8-18)25-20(29)14-27-11-9-17(10-12-27)24-21(30)31-22(2,3)4/h5-8,13,17H,9-12,14H2,1-4H3,(H,24,30)(H,25,29)
InChIKeyRPYNVKLHPKTGIU-UHFFFAOYSA-N
XLogP3.25
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[1-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]carbamate
CID 166226334
tert-butyl N-[1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]piperidin-4-yl]carbamate
CID 55736834
tert-butyl N-[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]carbamate
CID 56771206
tert-butyl N-[1-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]piperidin-4-yl]carbamate
CID 60512994
ethyl (3R)-1-[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]piperidine-3-carboxylate
CID 30887295
1-[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908993
tert-butyl N-[1-[2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl]piperidin-4-yl]carbamate
CID 60512864
tert-butyl N-[1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]carbamate
CID 55736744
N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]acetamide
CID 24568539
tert-butyl N-[1-[2-(4-methylphenyl)-2-oxoethyl]piperidin-4-yl]carbamate
CID 56771205
tert-butyl N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]carbamate
CID 22182435
N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]acetamide
CID 78817652

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]piperidin-4-yl]carbamate (CID 60512696) is tert-butyl N-[1-[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]piperidin-4-yl]carbamate is Cc1cc(NC(=O)CN2CCC(NC(=O)OC(C)(C)C)CC2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of tert-butyl N-[1-[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]piperidin-4-yl]carbamate?
The InChIKey is RPYNVKLHPKTGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O3/c1-15-13-19(28(26-15)18-7-5-16(23)6-8-18)25-20(29)14-27-11-9-17(10-12-27)24-21(30)31-22(2,3)4/h5-8,13,17H,9-12,14H2,1-4H3,(H,24,30)(H,25,29).
What are the key properties of tert-butyl N-[1-[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]piperidin-4-yl]carbamate has a molecular weight of 431.51 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 60512696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).