tert-butyl 4-[(4-cyclopropyloxyphenyl)methylcarbamoyl-[(2,4-difluorophenyl)methyl]amino]piperidine-1-carboxylate;molecular hydrogen

C28H37F2N3O4 — CID 167565996

IUPACtert-butyl 4-[(4-cyclopropyloxyphenyl)methylcarbamoyl-[(2,4-difluorophenyl)methyl]amino]piperidine-1-carboxylate;molecular hydrogen
SMILESCC(C)(C)OC(=O)N1CCC(N(Cc2ccc(F)cc2F)C(=O)NCc2ccc(OC3CC3)cc2)CC1.[H][H]
InChIInChI=1S/C28H35F2N3O4.H2/c1-28(2,3)37-27(35)32-14-12-22(13-15-32)33(18-20-6-7-21(29)16-25(20)30)26(34)31-17-19-4-8-23(9-5-19)36-24-10-11-24;/h4-9,16,22,24H,10-15,17-18H2,1-3H3,(H,31,34);1H
InChIKeyFHFJKCGELMXLDO-UHFFFAOYSA-N
MW517.62 g/mol
LogP5.86
Rot. Bonds7

About tert-butyl 4-[(4-cyclopropyloxyphenyl)methylcarbamoyl-[(2,4-difluorophenyl)methyl]amino]piperidine-1-carboxylate;molecular hydrogen

tert-butyl 4-[(4-cyclopropyloxyphenyl)methylcarbamoyl-[(2,4-difluorophenyl)methyl]amino]piperidine-1-carboxylate;molecular hydrogen (PubChem CID 167565996) has the molecular formula C28H37F2N3O4 and a molecular weight of 517.62 g/mol. Its IUPAC name is tert-butyl 4-[(4-cyclopropyloxyphenyl)methylcarbamoyl-[(2,4-difluorophenyl)methyl]amino]piperidine-1-carboxylate;molecular hydrogen.

Molecular Properties

Compound Nametert-butyl 4-[(4-cyclopropyloxyphenyl)methylcarbamoyl-[(2,4-difluorophenyl)methyl]amino]piperidine-1-carboxylate;molecular hydrogen
PubChem CID167565996
Molecular FormulaC28H37F2N3O4
Molecular Weight517.62 g/mol
Exact Mass517.28
IUPAC Nametert-butyl 4-[(4-cyclopropyloxyphenyl)methylcarbamoyl-[(2,4-difluorophenyl)methyl]amino]piperidine-1-carboxylate;molecular hydrogen
SMILESCC(C)(C)OC(=O)N1CCC(N(Cc2ccc(F)cc2F)C(=O)NCc2ccc(OC3CC3)cc2)CC1.[H][H]
InChIInChI=1S/C28H35F2N3O4.H2/c1-28(2,3)37-27(35)32-14-12-22(13-15-32)33(18-20-6-7-21(29)16-25(20)30)26(34)31-17-19-4-8-23(9-5-19)36-24-10-11-24;/h4-9,16,22,24H,10-15,17-18H2,1-3H3,(H,31,34);1H
InChIKeyFHFJKCGELMXLDO-UHFFFAOYSA-N
XLogP5.86
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.62
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[(4-cyclopropyloxyphenyl)methylcarbamoyl-[(2,4-difluorophenyl)methyl]amino]piperidine-1-carboxylate;molecular hydrogen with MolForge

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Related Compounds

tert-butyl 3-[4-(acetamidomethyl)phenoxy]pyrrolidine-1-carboxylate
CID 123728468
tert-butyl N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]carbamate
CID 63789029
tert-butyl 4-[4-(hydroxymethyl)phenoxy]piperidine-1-carboxylate
CID 22632413
2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-2-(trifluoromethyl)phenyl]acetic acid
CID 18700142
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 142534769
tert-butyl (3S)-3-[[(4-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97057086
tert-butyl 4-[4-(bromomethyl)-3-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
CID 18700084
1-O-tert-butyl 4-O-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] piperidine-1,4-dicarboxylate
CID 8923958
tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
CID 24902450
tert-butyl 3-[(2,4-difluorophenyl)methylamino]azetidine-1-carboxylate
CID 63303234
2-trimethylsilylethyl 4-[carbonochloridoyl-[(2,4-difluorophenyl)methyl]amino]piperidine-1-carboxylate
CID 151425927
[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl N-[(2,4-difluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)carbamate
CID 151895888

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-cyclopropyloxyphenyl)methylcarbamoyl-[(2,4-difluorophenyl)methyl]amino]piperidine-1-carboxylate;molecular hydrogen?
The IUPAC name of tert-butyl 4-[(4-cyclopropyloxyphenyl)methylcarbamoyl-[(2,4-difluorophenyl)methyl]amino]piperidine-1-carboxylate;molecular hydrogen (CID 167565996) is tert-butyl 4-[(4-cyclopropyloxyphenyl)methylcarbamoyl-[(2,4-difluorophenyl)methyl]amino]piperidine-1-carboxylate;molecular hydrogen.
What is the SMILES notation for tert-butyl 4-[(4-cyclopropyloxyphenyl)methylcarbamoyl-[(2,4-difluorophenyl)methyl]amino]piperidine-1-carboxylate;molecular hydrogen?
The canonical SMILES for tert-butyl 4-[(4-cyclopropyloxyphenyl)methylcarbamoyl-[(2,4-difluorophenyl)methyl]amino]piperidine-1-carboxylate;molecular hydrogen is CC(C)(C)OC(=O)N1CCC(N(Cc2ccc(F)cc2F)C(=O)NCc2ccc(OC3CC3)cc2)CC1.[H][H].
What is the InChIKey of tert-butyl 4-[(4-cyclopropyloxyphenyl)methylcarbamoyl-[(2,4-difluorophenyl)methyl]amino]piperidine-1-carboxylate;molecular hydrogen?
The InChIKey is FHFJKCGELMXLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F2N3O4.H2/c1-28(2,3)37-27(35)32-14-12-22(13-15-32)33(18-20-6-7-21(29)16-25(20)30)26(34)31-17-19-4-8-23(9-5-19)36-24-10-11-24;/h4-9,16,22,24H,10-15,17-18H2,1-3H3,(H,31,34);1H.
What are the key properties of tert-butyl 4-[(4-cyclopropyloxyphenyl)methylcarbamoyl-[(2,4-difluorophenyl)methyl]amino]piperidine-1-carboxylate;molecular hydrogen?
tert-butyl 4-[(4-cyclopropyloxyphenyl)methylcarbamoyl-[(2,4-difluorophenyl)methyl]amino]piperidine-1-carboxylate;molecular hydrogen has a molecular weight of 517.62 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-cyclopropyloxyphenyl)methylcarbamoyl-[(2,4-difluorophenyl)methyl]amino]piperidine-1-carboxylate;molecular hydrogen is sourced from PubChem (CID 167565996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).