tert-butyl 4-[4-[[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]carbamoylamino]phenyl]piperidine-1-carboxylate

C33H36ClN5O4 — CID 69240648

IUPACtert-butyl 4-[4-[[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]carbamoylamino]phenyl]piperidine-1-carboxylate
SMILESCc1cc(Oc2ccccc2NC(=O)Nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C33H36ClN5O4/c1-22-21-30(39(37-22)28-11-7-5-9-26(28)34)42-29-12-8-6-10-27(29)36-31(40)35-25-15-13-23(14-16-25)24-17-19-38(20-18-24)32(41)43-33(2,3)4/h5-16,21,24H,17-20H2,1-4H3,(H2,35,36,40)
InChIKeyNWOUTWITKRAOGJ-UHFFFAOYSA-N
MW602.14 g/mol
LogP8.38
Rot. Bonds6

About tert-butyl 4-[4-[[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]carbamoylamino]phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]carbamoylamino]phenyl]piperidine-1-carboxylate (PubChem CID 69240648) has the molecular formula C33H36ClN5O4 and a molecular weight of 602.14 g/mol. Its IUPAC name is tert-butyl 4-[4-[[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]carbamoylamino]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]carbamoylamino]phenyl]piperidine-1-carboxylate
PubChem CID69240648
Molecular FormulaC33H36ClN5O4
Molecular Weight602.14 g/mol
Exact Mass601.25
IUPAC Nametert-butyl 4-[4-[[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]carbamoylamino]phenyl]piperidine-1-carboxylate
SMILESCc1cc(Oc2ccccc2NC(=O)Nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C33H36ClN5O4/c1-22-21-30(39(37-22)28-11-7-5-9-26(28)34)42-29-12-8-6-10-27(29)36-31(40)35-25-15-13-23(14-16-25)24-17-19-38(20-18-24)32(41)43-33(2,3)4/h5-16,21,24H,17-20H2,1-4H3,(H2,35,36,40)
InChIKeyNWOUTWITKRAOGJ-UHFFFAOYSA-N
XLogP8.38
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.14
LogP ≤ 58.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[4-[[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]carbamoylamino]phenyl]piperidine-1-carboxylate with MolForge

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Related Compounds

CID 89232111
CID 89232111
tert-butyl 4-[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 66610995
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CID 69452252
tert-butyl 4-[[2-(3,5-dichlorophenoxy)phenyl]carbamoyl]piperidine-1-carboxylate
CID 15952943
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CID 69229226
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CID 144572137
tert-butyl N-[4-[1-[(2,6-dichlorophenyl)carbamoyl]piperidin-4-yl]phenyl]carbamate
CID 59419458
tert-butyl 4-[4-[(3-chloro-4-methoxyphenyl)carbamoyl]-1-(3-chloro-2-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
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tert-butyl 4-[5-[(2-methoxyphenyl)carbamoylamino]-2-pyridinyl]piperazine-1-carboxylate
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CID 22049422

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]carbamoylamino]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]carbamoylamino]phenyl]piperidine-1-carboxylate (CID 69240648) is tert-butyl 4-[4-[[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]carbamoylamino]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]carbamoylamino]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]carbamoylamino]phenyl]piperidine-1-carboxylate is Cc1cc(Oc2ccccc2NC(=O)Nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2)n(-c2ccccc2Cl)n1.
What is the InChIKey of tert-butyl 4-[4-[[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]carbamoylamino]phenyl]piperidine-1-carboxylate?
The InChIKey is NWOUTWITKRAOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN5O4/c1-22-21-30(39(37-22)28-11-7-5-9-26(28)34)42-29-12-8-6-10-27(29)36-31(40)35-25-15-13-23(14-16-25)24-17-19-38(20-18-24)32(41)43-33(2,3)4/h5-16,21,24H,17-20H2,1-4H3,(H2,35,36,40).
What are the key properties of tert-butyl 4-[4-[[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]carbamoylamino]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]carbamoylamino]phenyl]piperidine-1-carboxylate has a molecular weight of 602.14 g/mol, XLogP of 8.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[2-[2-(2-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]carbamoylamino]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 69240648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).