tert-butyl 4-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-pyridinyl]piperazine-1-carboxylate

C31H35ClFN5O4 — CID 166165996

IUPACtert-butyl 4-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCOc1c(-c2ccnc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)cc(F)cc1-c1ccc(N2CCN(C)C2=O)c(Cl)c1
InChIInChI=1S/C31H35ClFN5O4/c1-31(2,3)42-30(40)37-13-11-36(12-14-37)27-17-21(8-9-34-27)24-19-22(33)18-23(28(24)41-5)20-6-7-26(25(32)16-20)38-15-10-35(4)29(38)39/h6-9,16-19H,10-15H2,1-5H3
InChIKeyJEAWPAOCOUFDGW-UHFFFAOYSA-N
MW596.10 g/mol
LogP6.15
Rot. Bonds5

About tert-butyl 4-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 166165996) has the molecular formula C31H35ClFN5O4 and a molecular weight of 596.10 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID166165996
Molecular FormulaC31H35ClFN5O4
Molecular Weight596.10 g/mol
Exact Mass595.24
IUPAC Nametert-butyl 4-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCOc1c(-c2ccnc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)cc(F)cc1-c1ccc(N2CCN(C)C2=O)c(Cl)c1
InChIInChI=1S/C31H35ClFN5O4/c1-31(2,3)42-30(40)37-13-11-36(12-14-37)27-17-21(8-9-34-27)24-19-22(33)18-23(28(24)41-5)20-6-7-26(25(32)16-20)38-15-10-35(4)29(38)39/h6-9,16-19H,10-15H2,1-5H3
InChIKeyJEAWPAOCOUFDGW-UHFFFAOYSA-N
XLogP6.15
TPSA78.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.10
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-2-methoxy-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine-1-carboxylate
CID 166167193
tert-butyl 4-[5-[3-[3-chloro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-(hydroxymethyl)-3-pyridinyl]piperazine-1-carboxylate
CID 166165619
tert-butyl 4-[6-chloro-4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-pyridinyl]piperazine-1-carboxylate
CID 167333462
1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperidin-1-yl-4-pyridinyl)phenyl]phenyl]-3-methylimidazolidin-2-one
CID 171795908
tert-butyl 4-[4-(3-bromo-2-methoxy-5-methoxycarbonylphenyl)-2-pyridinyl]piperazine-1-carboxylate
CID 166166718
tert-butyl N-[(3S)-1-[6-chloro-4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-pyridinyl]pyrrolidin-3-yl]carbamate
CID 167333496
tert-butyl 4-[2-chloro-6-(3-chloro-4-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 59168326
tert-butyl 4-(6-fluoroquinolin-4-yl)piperazine-1-carboxylate
CID 121318185
tert-butyl 4-(2,4-difluoro-3-methoxyphenyl)piperazine-1-carboxylate
CID 176811217
tert-butyl 4-[5-[2-hydroxy-3-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]phenyl]-1,2-oxazol-3-yl]piperazine-1-carboxylate
CID 167333394
tert-butyl 4-[4-[3-(4-fluorobenzoyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 175198766
(4S)-3-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-4-methoxy-1,3-oxazolidin-2-one
CID 166166671

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-pyridinyl]piperazine-1-carboxylate (CID 166165996) is tert-butyl 4-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-pyridinyl]piperazine-1-carboxylate is COc1c(-c2ccnc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)cc(F)cc1-c1ccc(N2CCN(C)C2=O)c(Cl)c1.
What is the InChIKey of tert-butyl 4-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is JEAWPAOCOUFDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClFN5O4/c1-31(2,3)42-30(40)37-13-11-36(12-14-37)27-17-21(8-9-34-27)24-19-22(33)18-23(28(24)41-5)20-6-7-26(25(32)16-20)38-15-10-35(4)29(38)39/h6-9,16-19H,10-15H2,1-5H3.
What are the key properties of tert-butyl 4-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 596.10 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 166165996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).