1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[6-[7-[2-[(2,3,4-trifluorophenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea

C35H33F7N8O2 — CID 90960727

IUPAC1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[6-[7-[2-[(2,3,4-trifluorophenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea
SMILESO=C(NCCc1ccc2c(n1)NCC(C1CCNc3nc(CCNC(=O)Nc4ccc(F)c(F)c4F)ccc31)C2)Nc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C35H33F7N8O2/c36-21-14-20(35(40,41)42)15-24(16-21)49-33(51)44-10-7-22-2-1-18-13-19(17-46-31(18)47-22)25-9-12-43-32-26(25)4-3-23(48-32)8-11-45-34(52)50-28-6-5-27(37)29(38)30(28)39/h1-6,14-16,19,25H,7-13,17H2,(H,43,48)(H,46,47)(H2,44,49,51)(H2,45,50,52)
InChIKeyMHTZEHHEPVOVOC-UHFFFAOYSA-N
MW730.69 g/mol
LogP6.96
Rot. Bonds9

About 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[6-[7-[2-[(2,3,4-trifluorophenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea

1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[6-[7-[2-[(2,3,4-trifluorophenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea (PubChem CID 90960727) has the molecular formula C35H33F7N8O2 and a molecular weight of 730.69 g/mol. Its IUPAC name is 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[6-[7-[2-[(2,3,4-trifluorophenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea.

Molecular Properties

Compound Name1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[6-[7-[2-[(2,3,4-trifluorophenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea
PubChem CID90960727
Molecular FormulaC35H33F7N8O2
Molecular Weight730.69 g/mol
Exact Mass730.26
IUPAC Name1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[6-[7-[2-[(2,3,4-trifluorophenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea
SMILESO=C(NCCc1ccc2c(n1)NCC(C1CCNc3nc(CCNC(=O)Nc4ccc(F)c(F)c4F)ccc31)C2)Nc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C35H33F7N8O2/c36-21-14-20(35(40,41)42)15-24(16-21)49-33(51)44-10-7-22-2-1-18-13-19(17-46-31(18)47-22)25-9-12-43-32-26(25)4-3-23(48-32)8-11-45-34(52)50-28-6-5-27(37)29(38)30(28)39/h1-6,14-16,19,25H,7-13,17H2,(H,43,48)(H,46,47)(H2,44,49,51)(H2,45,50,52)
InChIKeyMHTZEHHEPVOVOC-UHFFFAOYSA-N
XLogP6.96
TPSA132.10 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500730.69
LogP ≤ 56.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[6-[7-[2-[(2,3,4-trifluorophenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea with MolForge

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Related Compounds

1-Isoquinolin-5-yl-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]urea
CID 71237326
1-(2-Isopropylphenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
CID 70887092
1-[2-(5,6,7,8-Tetrahydro-1,8-naphthyridin-2-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 70887095
1-(1-Naphthyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
CID 70887131
1-Isoquinolin-7-yl-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]urea
CID 71237020
1-Isoquinolin-6-yl-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]urea
CID 71237192
1-(2,4-Difluorophenyl)-3-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]urea
CID 16023469
1-(6-{13-[4-(Trifluoromethyl)phenyl]tridecanamido}quinolin-2-yl)-1-azabicyclo[2.2.2]octan-1-ylium
CID 44417956
1-[3-[[4-[[7-(Trifluoromethyl)quinolin-2-yl]amino]piperidin-1-yl]methyl]-9-azabicyclo[3.3.1]non-2-en-9-yl]ethanone
CID 44455561
1-[3-[[4-[[5,7-Bis(trifluoromethyl)-1,8-naphthyridin-2-yl]amino]piperidin-1-yl]methyl]-9-azabicyclo[3.3.1]non-2-en-9-yl]ethanone
CID 44455623
4-([1,1'-Biphenyl]-3-yl)-N-(4-(4-(2-(tert-butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)piperazine-1-carboxamide
CID 73671690
4-[4-(2-fluorophenyl)piperazin-1-yl]-N-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]-4-oxobutanamide
CID 15988940

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[6-[7-[2-[(2,3,4-trifluorophenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea?
The IUPAC name of 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[6-[7-[2-[(2,3,4-trifluorophenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea (CID 90960727) is 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[6-[7-[2-[(2,3,4-trifluorophenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea.
What is the SMILES notation for 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[6-[7-[2-[(2,3,4-trifluorophenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea?
The canonical SMILES for 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[6-[7-[2-[(2,3,4-trifluorophenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea is O=C(NCCc1ccc2c(n1)NCC(C1CCNc3nc(CCNC(=O)Nc4ccc(F)c(F)c4F)ccc31)C2)Nc1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[6-[7-[2-[(2,3,4-trifluorophenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea?
The InChIKey is MHTZEHHEPVOVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F7N8O2/c36-21-14-20(35(40,41)42)15-24(16-21)49-33(51)44-10-7-22-2-1-18-13-19(17-46-31(18)47-22)25-9-12-43-32-26(25)4-3-23(48-32)8-11-45-34(52)50-28-6-5-27(37)29(38)30(28)39/h1-6,14-16,19,25H,7-13,17H2,(H,43,48)(H,46,47)(H2,44,49,51)(H2,45,50,52).
What are the key properties of 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[6-[7-[2-[(2,3,4-trifluorophenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea?
1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[6-[7-[2-[(2,3,4-trifluorophenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea has a molecular weight of 730.69 g/mol, XLogP of 6.96, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[2-[6-[7-[2-[(2,3,4-trifluorophenyl)carbamoylamino]ethyl]-1,2,3,4-tetrahydro-1,8-naphthyridin-4-yl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]ethyl]urea is sourced from PubChem (CID 90960727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).