tert-butyl 4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate

C34H40F4N6O4 — CID 156761820

IUPACtert-butyl 4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)(NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C34H40F4N6O4/c1-32(2,3)48-31(46)43-17-15-33(16-18-43,42-30(45)47-20-24-7-5-4-6-8-24)21-39-28-27(35)29(41-22-40-28)44(26-13-14-26)19-23-9-11-25(12-10-23)34(36,37)38/h4-12,22,26H,13-21H2,1-3H3,(H,42,45)(H,39,40,41)
InChIKeyNFFNYJWVUTYIIM-UHFFFAOYSA-N
MW672.72 g/mol
LogP6.91
Rot. Bonds10

About tert-butyl 4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate

tert-butyl 4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate (PubChem CID 156761820) has the molecular formula C34H40F4N6O4 and a molecular weight of 672.72 g/mol. Its IUPAC name is tert-butyl 4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
PubChem CID156761820
Molecular FormulaC34H40F4N6O4
Molecular Weight672.72 g/mol
Exact Mass672.30
IUPAC Nametert-butyl 4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)(NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C34H40F4N6O4/c1-32(2,3)48-31(46)43-17-15-33(16-18-43,42-30(45)47-20-24-7-5-4-6-8-24)21-39-28-27(35)29(41-22-40-28)44(26-13-14-26)19-23-9-11-25(12-10-23)34(36,37)38/h4-12,22,26H,13-21H2,1-3H3,(H,42,45)(H,39,40,41)
InChIKeyNFFNYJWVUTYIIM-UHFFFAOYSA-N
XLogP6.91
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.72
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-amino-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 156511897
[4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-4-yl]carbamic acid;2,2,2-trifluoroacetic acid
CID 156500573
2-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-2-(hydroxymethyl)cyclohexan-1-ol
CID 158185788
tert-butyl (3S)-3-(methoxymethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 175984767
3-O-benzyl 9-O-tert-butyl 5-(aminomethyl)-3,9-diazaspiro[5.5]undecane-3,9-dicarboxylate
CID 71305297
tert-butyl 4-(N-benzylanilino)piperidine-1-carboxylate
CID 118798320
2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 158506175
1-O-tert-butyl 4-O-methyl 4-(phenylmethoxycarbonylaminomethyl)piperidine-1,4-dicarboxylate
CID 68992342
tert-butyl 4-amino-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
CID 86276711
tert-butyl 4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidine-1-carboxylate
CID 68810453
benzyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 19691286
tert-butyl 9-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 166095550

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate (CID 156761820) is tert-butyl 4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)(NC(=O)OCc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate?
The InChIKey is NFFNYJWVUTYIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F4N6O4/c1-32(2,3)48-31(46)43-17-15-33(16-18-43,42-30(45)47-20-24-7-5-4-6-8-24)21-39-28-27(35)29(41-22-40-28)44(26-13-14-26)19-23-9-11-25(12-10-23)34(36,37)38/h4-12,22,26H,13-21H2,1-3H3,(H,42,45)(H,39,40,41).
What are the key properties of tert-butyl 4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate?
tert-butyl 4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate has a molecular weight of 672.72 g/mol, XLogP of 6.91, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate is sourced from PubChem (CID 156761820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).