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

C32H35ClF3N5O4 — CID 166167193

IUPACtert-butyl 4-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-2-methoxy-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCOc1c(-c2ccnc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)cc(C(F)(F)F)cc1-c1ccc(N2CCN(C)C2=O)c(Cl)c1
InChIInChI=1S/C32H35ClF3N5O4/c1-31(2,3)45-30(43)40-13-11-39(12-14-40)27-17-21(8-9-37-27)24-19-22(32(34,35)36)18-23(28(24)44-5)20-6-7-26(25(33)16-20)41-15-10-38(4)29(41)42/h6-9,16-19H,10-15H2,1-5H3
InChIKeyVCINXTLXYQYTPU-UHFFFAOYSA-N
MW646.11 g/mol
LogP7.03
Rot. Bonds5

About 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

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 (PubChem CID 166167193) has the molecular formula C32H35ClF3N5O4 and a molecular weight of 646.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-2-methoxy-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID166167193
Molecular FormulaC32H35ClF3N5O4
Molecular Weight646.11 g/mol
Exact Mass645.23
IUPAC Nametert-butyl 4-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-2-methoxy-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCOc1c(-c2ccnc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)cc(C(F)(F)F)cc1-c1ccc(N2CCN(C)C2=O)c(Cl)c1
InChIInChI=1S/C32H35ClF3N5O4/c1-31(2,3)45-30(43)40-13-11-39(12-14-40)27-17-21(8-9-37-27)24-19-22(32(34,35)36)18-23(28(24)44-5)20-6-7-26(25(33)16-20)41-15-10-38(4)29(41)42/h6-9,16-19H,10-15H2,1-5H3
InChIKeyVCINXTLXYQYTPU-UHFFFAOYSA-N
XLogP7.03
TPSA78.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.11
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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 4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 70812514
tert-butyl 4-[2-amino-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 154031682
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-[5-(trifluoromethyl)pyridazin-3-yl]piperazine-1-carboxylate;3-chloro-5-(trifluoromethyl)pyridazine
CID 159943252
tert-butyl 4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 113080122
tert-butyl 4-[2-bromo-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59564696
tert-butyl 4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazine-1-carboxylate
CID 66747847

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c(-c2ccnc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)cc(C(F)(F)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]-2-methoxy-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is VCINXTLXYQYTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClF3N5O4/c1-31(2,3)45-30(43)40-13-11-39(12-14-40)27-17-21(8-9-37-27)24-19-22(32(34,35)36)18-23(28(24)44-5)20-6-7-26(25(33)16-20)41-15-10-38(4)29(41)42/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]-2-methoxy-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine-1-carboxylate?
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 has a molecular weight of 646.11 g/mol, XLogP of 7.03, 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]-2-methoxy-5-(trifluoromethyl)phenyl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 166167193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).