tert-butyl N-[1-[4-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]carbamate

C33H46F3N7O4 — CID 171837833

IUPACtert-butyl N-[1-[4-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]carbamate
SMILESCc1cc(N[C@@H]2CCCN(C3CCN(C(=O)N4CCC(NC(=O)OC(C)(C)C)CC4)CC3)C2)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C33H46F3N7O4/c1-21-18-28(39-40-29(21)26-8-7-22(19-27(26)44)33(34,35)36)37-24-6-5-13-43(20-24)25-11-16-42(17-12-25)31(46)41-14-9-23(10-15-41)38-30(45)47-32(2,3)4/h7-8,18-19,23-25,44H,5-6,9-17,20H2,1-4H3,(H,37,39)(H,38,45)/t24-/m1/s1
InChIKeyMREOANRJVQMYOP-XMMPIXPASA-N
MW661.77 g/mol
LogP5.63
Rot. Bonds5

About tert-butyl N-[1-[4-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[4-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]carbamate (PubChem CID 171837833) has the molecular formula C33H46F3N7O4 and a molecular weight of 661.77 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]carbamate
PubChem CID171837833
Molecular FormulaC33H46F3N7O4
Molecular Weight661.77 g/mol
Exact Mass661.36
IUPAC Nametert-butyl N-[1-[4-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]carbamate
SMILESCc1cc(N[C@@H]2CCCN(C3CCN(C(=O)N4CCC(NC(=O)OC(C)(C)C)CC4)CC3)C2)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C33H46F3N7O4/c1-21-18-28(39-40-29(21)26-8-7-22(19-27(26)44)33(34,35)36)37-24-6-5-13-43(20-24)25-11-16-42(17-12-25)31(46)41-14-9-23(10-15-41)38-30(45)47-32(2,3)4/h7-8,18-19,23-25,44H,5-6,9-17,20H2,1-4H3,(H,37,39)(H,38,45)/t24-/m1/s1
InChIKeyMREOANRJVQMYOP-XMMPIXPASA-N
XLogP5.63
TPSA123.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.77
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 4-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]piperidine-1-carboxylate
CID 171838033
tert-butyl 3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]azetidine-1-carboxylate
CID 171837914
tert-butyl 4-[[2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]acetyl]amino]piperidine-1-carboxylate
CID 171838076
3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]propanoic acid
CID 171838220
1-(3-hydroxyazetidin-1-yl)-2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethanone
CID 171838068
tert-butyl 3-[(3R)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]-5,7-dihydrofuro[3,4-d]pyridazin-4-yl]amino]piperidin-1-yl]azetidine-1-carboxylate
CID 171837772
2-[6-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol;hydrochloride
CID 171837886
2-[6-[[(3R)-1-(azetidin-3-ylmethyl)piperidin-3-yl]amino]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 171838046
2-[3-[[(3R)-1-cyclopropylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
CID 166099156
tert-butyl 3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
CID 175801079
4-fluoro-1-[2-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]ethyl]pyrrolidin-3-ol
CID 171837916
6-[[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]methyl]spiro[3.3]heptan-2-ol
CID 171837881

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]carbamate (CID 171837833) is tert-butyl N-[1-[4-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]carbamate is Cc1cc(N[C@@H]2CCCN(C3CCN(C(=O)N4CCC(NC(=O)OC(C)(C)C)CC4)CC3)C2)nnc1-c1ccc(C(F)(F)F)cc1O.
What is the InChIKey of tert-butyl N-[1-[4-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]carbamate?
The InChIKey is MREOANRJVQMYOP-XMMPIXPASA-N. The full InChI is InChI=1S/C33H46F3N7O4/c1-21-18-28(39-40-29(21)26-8-7-22(19-27(26)44)33(34,35)36)37-24-6-5-13-43(20-24)25-11-16-42(17-12-25)31(46)41-14-9-23(10-15-41)38-30(45)47-32(2,3)4/h7-8,18-19,23-25,44H,5-6,9-17,20H2,1-4H3,(H,37,39)(H,38,45)/t24-/m1/s1.
What are the key properties of tert-butyl N-[1-[4-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[4-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]carbamate has a molecular weight of 661.77 g/mol, XLogP of 5.63, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazin-3-yl]amino]piperidin-1-yl]piperidine-1-carbonyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 171837833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).