tert-butyl N-[6-[2-oxo-2-[4-[5-[[2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]ethyl]-2-pyridinyl]carbamate

C35H39F3N6O4 — CID 91192579

IUPACtert-butyl N-[6-[2-oxo-2-[4-[5-[[2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]ethyl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(CC(=O)N2CCN(c3ccc(NC(=O)C4=C(c5ccc(C(F)(F)F)cc5)CCCC4)cn3)CC2)n1
InChIInChI=1S/C35H39F3N6O4/c1-34(2,3)48-33(47)42-29-10-6-7-25(40-29)21-31(45)44-19-17-43(18-20-44)30-16-15-26(22-39-30)41-32(46)28-9-5-4-8-27(28)23-11-13-24(14-12-23)35(36,37)38/h6-7,10-16,22H,4-5,8-9,17-21H2,1-3H3,(H,41,46)(H,40,42,47)
InChIKeyJQAKKDDDPAXRMA-UHFFFAOYSA-N
MW664.73 g/mol
LogP6.70
Rot. Bonds7

About tert-butyl N-[6-[2-oxo-2-[4-[5-[[2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]ethyl]-2-pyridinyl]carbamate

tert-butyl N-[6-[2-oxo-2-[4-[5-[[2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]ethyl]-2-pyridinyl]carbamate (PubChem CID 91192579) has the molecular formula C35H39F3N6O4 and a molecular weight of 664.73 g/mol. Its IUPAC name is tert-butyl N-[6-[2-oxo-2-[4-[5-[[2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]ethyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[2-oxo-2-[4-[5-[[2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]ethyl]-2-pyridinyl]carbamate
PubChem CID91192579
Molecular FormulaC35H39F3N6O4
Molecular Weight664.73 g/mol
Exact Mass664.30
IUPAC Nametert-butyl N-[6-[2-oxo-2-[4-[5-[[2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]ethyl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(CC(=O)N2CCN(c3ccc(NC(=O)C4=C(c5ccc(C(F)(F)F)cc5)CCCC4)cn3)CC2)n1
InChIInChI=1S/C35H39F3N6O4/c1-34(2,3)48-33(47)42-29-10-6-7-25(40-29)21-31(45)44-19-17-43(18-20-44)30-16-15-26(22-39-30)41-32(46)28-9-5-4-8-27(28)23-11-13-24(14-12-23)35(36,37)38/h6-7,10-16,22H,4-5,8-9,17-21H2,1-3H3,(H,41,46)(H,40,42,47)
InChIKeyJQAKKDDDPAXRMA-UHFFFAOYSA-N
XLogP6.70
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.73
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[6-[2-oxo-2-[4-[5-[[2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]ethyl]-2-pyridinyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

N-[6-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide
CID 10289625
N-[6-[2-(6-methyl-2-pyridinyl)ethylamino]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide
CID 10288837
N-[4-[4-[2-(2-formamido-1,3-thiazol-4-yl)acetyl]piperazin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carboxamide
CID 86596578
N-[6-(4-propanoylpiperazin-1-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 42850057
N-[6-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 42857015
tert-butyl N-[6-(azepan-1-yl)-3-pyridinyl]carbamate
CID 113015925
N-[6-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 46053254
N-[6-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)benzamide
CID 46041909
N-[6-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 42857590
N-[6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)benzamide
CID 42857326
tert-butyl 4-[5-(hydroxyamino)-2-pyridinyl]piperazine-1-carboxylate
CID 143289183
2-(2-propan-2-yl-1,3-thiazol-4-yl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone
CID 55685875

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[2-oxo-2-[4-[5-[[2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]ethyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[6-[2-oxo-2-[4-[5-[[2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]ethyl]-2-pyridinyl]carbamate (CID 91192579) is tert-butyl N-[6-[2-oxo-2-[4-[5-[[2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]ethyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[2-oxo-2-[4-[5-[[2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]ethyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[2-oxo-2-[4-[5-[[2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]ethyl]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(CC(=O)N2CCN(c3ccc(NC(=O)C4=C(c5ccc(C(F)(F)F)cc5)CCCC4)cn3)CC2)n1.
What is the InChIKey of tert-butyl N-[6-[2-oxo-2-[4-[5-[[2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]ethyl]-2-pyridinyl]carbamate?
The InChIKey is JQAKKDDDPAXRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F3N6O4/c1-34(2,3)48-33(47)42-29-10-6-7-25(40-29)21-31(45)44-19-17-43(18-20-44)30-16-15-26(22-39-30)41-32(46)28-9-5-4-8-27(28)23-11-13-24(14-12-23)35(36,37)38/h6-7,10-16,22H,4-5,8-9,17-21H2,1-3H3,(H,41,46)(H,40,42,47).
What are the key properties of tert-butyl N-[6-[2-oxo-2-[4-[5-[[2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]ethyl]-2-pyridinyl]carbamate?
tert-butyl N-[6-[2-oxo-2-[4-[5-[[2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]ethyl]-2-pyridinyl]carbamate has a molecular weight of 664.73 g/mol, XLogP of 6.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[2-oxo-2-[4-[5-[[2-[4-(trifluoromethyl)phenyl]cyclohexene-1-carbonyl]amino]-2-pyridinyl]piperazin-1-yl]ethyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 91192579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).