tert-butyl 4-[[4-[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate

C42H55ClN6O3 — CID 163378308

IUPACtert-butyl 4-[[4-[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2CCC(C3CCN(c4nccc(COc5ccc(C(C)(C)c6cc(Cl)cc(C#N)c6)cc5)n4)CC3)CC2)CC1
InChIInChI=1S/C42H55ClN6O3/c1-41(2,3)52-40(50)49-20-11-30(12-21-49)28-47-18-13-32(14-19-47)33-15-22-48(23-16-33)39-45-17-10-37(46-39)29-51-38-8-6-34(7-9-38)42(4,5)35-24-31(27-44)25-36(43)26-35/h6-10,17,24-26,30,32-33H,11-16,18-23,28-29H2,1-5H3
InChIKeyZJHYMLKPCUQNTP-UHFFFAOYSA-N
MW727.39 g/mol
LogP8.48
Rot. Bonds9

About tert-butyl 4-[[4-[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 163378308) has the molecular formula C42H55ClN6O3 and a molecular weight of 727.39 g/mol. Its IUPAC name is tert-butyl 4-[[4-[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate
PubChem CID163378308
Molecular FormulaC42H55ClN6O3
Molecular Weight727.39 g/mol
Exact Mass726.40
IUPAC Nametert-butyl 4-[[4-[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2CCC(C3CCN(c4nccc(COc5ccc(C(C)(C)c6cc(Cl)cc(C#N)c6)cc5)n4)CC3)CC2)CC1
InChIInChI=1S/C42H55ClN6O3/c1-41(2,3)52-40(50)49-20-11-30(12-21-49)28-47-18-13-32(14-19-47)33-15-22-48(23-16-33)39-45-17-10-37(46-39)29-51-38-8-6-34(7-9-38)42(4,5)35-24-31(27-44)25-36(43)26-35/h6-10,17,24-26,30,32-33H,11-16,18-23,28-29H2,1-5H3
InChIKeyZJHYMLKPCUQNTP-UHFFFAOYSA-N
XLogP8.48
TPSA94.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.39
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[[4-[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylate
CID 163378415
tert-butyl 4-[[4-[5-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 163378430
4-[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylic acid
CID 175725903
tert-butyl 4-[[1-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 172511310
tert-butyl 2-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 163378425
tert-butyl 4-[1-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylate
CID 172511347
3-chloro-5-[2-[4-[[2-[4-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid
CID 175725735
3-chloro-5-[2-[4-[[2-[4-[1-(piperidin-4-ylmethyl)piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid
CID 175725851
3-chloro-5-[2-[4-[[2-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
CID 163378059
3-chloro-5-[2-[4-[[2-[4-[[4-[1-[1-(2,6-dioxopiperidin-3-yl)-2-hydroxy-3-methyl-2H-benzimidazol-5-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
CID 167091412
3-chloro-5-[2-[4-[[2-[4-[1-(piperidin-4-ylmethyl)azetidin-3-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
CID 163378165
3-chloro-5-[2-[4-[[2-(4-piperidin-4-ylpiperazin-1-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
CID 163378353

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate (CID 163378308) is tert-butyl 4-[[4-[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN2CCC(C3CCN(c4nccc(COc5ccc(C(C)(C)c6cc(Cl)cc(C#N)c6)cc5)n4)CC3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is ZJHYMLKPCUQNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H55ClN6O3/c1-41(2,3)52-40(50)49-20-11-30(12-21-49)28-47-18-13-32(14-19-47)33-15-22-48(23-16-33)39-45-17-10-37(46-39)29-51-38-8-6-34(7-9-38)42(4,5)35-24-31(27-44)25-36(43)26-35/h6-10,17,24-26,30,32-33H,11-16,18-23,28-29H2,1-5H3.
What are the key properties of tert-butyl 4-[[4-[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 727.39 g/mol, XLogP of 8.48, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 163378308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).