tert-butyl 4-[4-[4-(3-chloro-4-cyano-2-methylphenoxy)piperidine-1-carbonyl]phenyl]piperazine-1-carboxylate

C29H35ClN4O4 — CID 162438671

IUPACtert-butyl 4-[4-[4-(3-chloro-4-cyano-2-methylphenoxy)piperidine-1-carbonyl]phenyl]piperazine-1-carboxylate
SMILESCc1c(OC2CCN(C(=O)c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)CC2)ccc(C#N)c1Cl
InChIInChI=1S/C29H35ClN4O4/c1-20-25(10-7-22(19-31)26(20)30)37-24-11-13-33(14-12-24)27(35)21-5-8-23(9-6-21)32-15-17-34(18-16-32)28(36)38-29(2,3)4/h5-10,24H,11-18H2,1-4H3
InChIKeyUKQPEJDNLVDUFT-UHFFFAOYSA-N
MW539.08 g/mol
LogP5.26
Rot. Bonds4

About tert-butyl 4-[4-[4-(3-chloro-4-cyano-2-methylphenoxy)piperidine-1-carbonyl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[4-(3-chloro-4-cyano-2-methylphenoxy)piperidine-1-carbonyl]phenyl]piperazine-1-carboxylate (PubChem CID 162438671) has the molecular formula C29H35ClN4O4 and a molecular weight of 539.08 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-(3-chloro-4-cyano-2-methylphenoxy)piperidine-1-carbonyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-(3-chloro-4-cyano-2-methylphenoxy)piperidine-1-carbonyl]phenyl]piperazine-1-carboxylate
PubChem CID162438671
Molecular FormulaC29H35ClN4O4
Molecular Weight539.08 g/mol
Exact Mass538.23
IUPAC Nametert-butyl 4-[4-[4-(3-chloro-4-cyano-2-methylphenoxy)piperidine-1-carbonyl]phenyl]piperazine-1-carboxylate
SMILESCc1c(OC2CCN(C(=O)c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)CC2)ccc(C#N)c1Cl
InChIInChI=1S/C29H35ClN4O4/c1-20-25(10-7-22(19-31)26(20)30)37-24-11-13-33(14-12-24)27(35)21-5-8-23(9-6-21)32-15-17-34(18-16-32)28(36)38-29(2,3)4/h5-10,24H,11-18H2,1-4H3
InChIKeyUKQPEJDNLVDUFT-UHFFFAOYSA-N
XLogP5.26
TPSA86.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.08
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[4-[4-(3-chloro-4-cyano-2-methylphenoxy)piperidine-1-carbonyl]phenyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 15949000
tert-butyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxynaphthalen-1-yl]piperazine-1-carboxylate
CID 130367060
2-cyano-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 99770705
tert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate
CID 57439881
tert-butyl 4-[3-[1-[3-bromo-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperidin-4-yl]oxy-5-fluorophenyl]piperazine-1-carboxylate
CID 166087152
tert-butyl 4-(2-bromo-4-cyanophenoxy)piperidine-1-carboxylate
CID 156598232
2-chloro-4-cyclohexyloxy-3-methylbenzonitrile
CID 166111908
tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190
tert-butyl 4-[1-[4-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 134414517
tert-butyl 4-[4-cyano-3-[(E)-prop-1-enyl]phenoxy]piperidine-1-carboxylate
CID 90291639
tert-butyl 4-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethoxy)phenoxy]piperidine-1-carboxylate
CID 70272369
tert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-methylphenoxy]piperidine-1-carboxylate
CID 168546874

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-(3-chloro-4-cyano-2-methylphenoxy)piperidine-1-carbonyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-(3-chloro-4-cyano-2-methylphenoxy)piperidine-1-carbonyl]phenyl]piperazine-1-carboxylate (CID 162438671) is tert-butyl 4-[4-[4-(3-chloro-4-cyano-2-methylphenoxy)piperidine-1-carbonyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-(3-chloro-4-cyano-2-methylphenoxy)piperidine-1-carbonyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-(3-chloro-4-cyano-2-methylphenoxy)piperidine-1-carbonyl]phenyl]piperazine-1-carboxylate is Cc1c(OC2CCN(C(=O)c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)CC2)ccc(C#N)c1Cl.
What is the InChIKey of tert-butyl 4-[4-[4-(3-chloro-4-cyano-2-methylphenoxy)piperidine-1-carbonyl]phenyl]piperazine-1-carboxylate?
The InChIKey is UKQPEJDNLVDUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN4O4/c1-20-25(10-7-22(19-31)26(20)30)37-24-11-13-33(14-12-24)27(35)21-5-8-23(9-6-21)32-15-17-34(18-16-32)28(36)38-29(2,3)4/h5-10,24H,11-18H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[4-(3-chloro-4-cyano-2-methylphenoxy)piperidine-1-carbonyl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[4-(3-chloro-4-cyano-2-methylphenoxy)piperidine-1-carbonyl]phenyl]piperazine-1-carboxylate has a molecular weight of 539.08 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-(3-chloro-4-cyano-2-methylphenoxy)piperidine-1-carbonyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 162438671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).