tert-butyl N-[1-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperidin-4-yl]carbamate

C30H38ClN5O4 — CID 66928617

IUPACtert-butyl N-[1-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperidin-4-yl]carbamate
SMILESCn1nccc1-c1cc(NC(=O)Cc2ccc(Cl)cc2)ccc1OCCN1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C30H38ClN5O4/c1-30(2,3)40-29(38)34-23-12-15-36(16-13-23)17-18-39-27-10-9-24(20-25(27)26-11-14-32-35(26)4)33-28(37)19-21-5-7-22(31)8-6-21/h5-11,14,20,23H,12-13,15-19H2,1-4H3,(H,33,37)(H,34,38)
InChIKeySYHHNJSZJSJGJI-UHFFFAOYSA-N
MW568.12 g/mol
LogP5.29
Rot. Bonds9

About tert-butyl N-[1-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperidin-4-yl]carbamate (PubChem CID 66928617) has the molecular formula C30H38ClN5O4 and a molecular weight of 568.12 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperidin-4-yl]carbamate
PubChem CID66928617
Molecular FormulaC30H38ClN5O4
Molecular Weight568.12 g/mol
Exact Mass567.26
IUPAC Nametert-butyl N-[1-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperidin-4-yl]carbamate
SMILESCn1nccc1-c1cc(NC(=O)Cc2ccc(Cl)cc2)ccc1OCCN1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C30H38ClN5O4/c1-30(2,3)40-29(38)34-23-12-15-36(16-13-23)17-18-39-27-10-9-24(20-25(27)26-11-14-32-35(26)4)33-28(37)19-21-5-7-22(31)8-6-21/h5-11,14,20,23H,12-13,15-19H2,1-4H3,(H,33,37)(H,34,38)
InChIKeySYHHNJSZJSJGJI-UHFFFAOYSA-N
XLogP5.29
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.12
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-chlorophenyl)-N-[3-(2-methylpyrazol-3-yl)-4-(piperidin-4-ylmethoxy)phenyl]acetamide
CID 67191904
2-(4-chlorophenoxy)-N-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)phenyl]acetamide
CID 68850357
1-(4-chlorophenyl)-N-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]cyclopropane-1-carboxamide
CID 66927818
1-(4-chlorophenyl)-3-[4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
CID 45486729
2-(4-chlorophenyl)-N-[3-(2-methylpyrazol-3-yl)-4-piperidin-3-yloxyphenyl]acetamide
CID 66927967
ethane;methyl 2-[4-[2-[4-[(4-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperazin-1-yl]acetate
CID 143232372
ethyl 1-[2-[4-(3-methylbutanoylamino)-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperidine-4-carboxylate
CID 66927900
2-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]phenyl]acetic acid
CID 145346235
tert-butyl 4-[[4-acetamido-2-(2-methylpyrazol-3-yl)phenoxy]methyl]piperidine-1-carboxylate
CID 66927954
1-(2-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea
CID 45486654
2-(2-fluorophenoxy)-N-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)phenyl]acetamide
CID 68849489
4-chloro-3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]benzamide
CID 66928368

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperidin-4-yl]carbamate (CID 66928617) is tert-butyl N-[1-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperidin-4-yl]carbamate is Cn1nccc1-c1cc(NC(=O)Cc2ccc(Cl)cc2)ccc1OCCN1CCC(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[1-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperidin-4-yl]carbamate?
The InChIKey is SYHHNJSZJSJGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN5O4/c1-30(2,3)40-29(38)34-23-12-15-36(16-13-23)17-18-39-27-10-9-24(20-25(27)26-11-14-32-35(26)4)33-28(37)19-21-5-7-22(31)8-6-21/h5-11,14,20,23H,12-13,15-19H2,1-4H3,(H,33,37)(H,34,38).
What are the key properties of tert-butyl N-[1-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperidin-4-yl]carbamate has a molecular weight of 568.12 g/mol, XLogP of 5.29, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[4-[[2-(4-chlorophenyl)acetyl]amino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 66928617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).