1-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-yl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea;1-(6-piperidin-4-ylquinolin-4-yl)-3-[6-(trifluoromethyl)-2-pyridinyl]urea

C43H40F6N10O2 — CID 161276273

IUPAC1-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-yl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea;1-(6-piperidin-4-ylquinolin-4-yl)-3-[6-(trifluoromethyl)-2-pyridinyl]urea
SMILESCN1CC=C(c2ccc3nccc(NC(=O)Nc4cccc(C(F)(F)F)n4)c3c2)CC1.O=C(Nc1cccc(C(F)(F)F)n1)Nc1ccnc2ccc(C3CCNCC3)cc12
InChIInChI=1S/C22H20F3N5O.C21H20F3N5O/c1-30-11-8-14(9-12-30)15-5-6-17-16(13-15)18(7-10-26-17)27-21(31)29-20-4-2-3-19(28-20)22(23,24)25;22-21(23,24)18-2-1-3-19(28-18)29-20(30)27-17-8-11-26-16-5-4-14(12-15(16)17)13-6-9-25-10-7-13/h2-8,10,13H,9,11-12H2,1H3,(H2,26,27,28,29,31);1-5,8,11-13,25H,6-7,9-10H2,(H2,26,27,28,29,30)
InChIKeyVEMDHNBTTHBDJE-UHFFFAOYSA-N
MW842.85 g/mol
LogP9.77
Rot. Bonds6

About 1-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-yl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea;1-(6-piperidin-4-ylquinolin-4-yl)-3-[6-(trifluoromethyl)-2-pyridinyl]urea

1-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-yl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea;1-(6-piperidin-4-ylquinolin-4-yl)-3-[6-(trifluoromethyl)-2-pyridinyl]urea (PubChem CID 161276273) has the molecular formula C43H40F6N10O2 and a molecular weight of 842.85 g/mol. Its IUPAC name is 1-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-yl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea;1-(6-piperidin-4-ylquinolin-4-yl)-3-[6-(trifluoromethyl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-yl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea;1-(6-piperidin-4-ylquinolin-4-yl)-3-[6-(trifluoromethyl)-2-pyridinyl]urea
PubChem CID161276273
Molecular FormulaC43H40F6N10O2
Molecular Weight842.85 g/mol
Exact Mass842.32
IUPAC Name1-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-yl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea;1-(6-piperidin-4-ylquinolin-4-yl)-3-[6-(trifluoromethyl)-2-pyridinyl]urea
SMILESCN1CC=C(c2ccc3nccc(NC(=O)Nc4cccc(C(F)(F)F)n4)c3c2)CC1.O=C(Nc1cccc(C(F)(F)F)n1)Nc1ccnc2ccc(C3CCNCC3)cc12
InChIInChI=1S/C22H20F3N5O.C21H20F3N5O/c1-30-11-8-14(9-12-30)15-5-6-17-16(13-15)18(7-10-26-17)27-21(31)29-20-4-2-3-19(28-20)22(23,24)25;22-21(23,24)18-2-1-3-19(28-18)29-20(30)27-17-8-11-26-16-5-4-14(12-15(16)17)13-6-9-25-10-7-13/h2-8,10,13H,9,11-12H2,1H3,(H2,26,27,28,29,31);1-5,8,11-13,25H,6-7,9-10H2,(H2,26,27,28,29,30)
InChIKeyVEMDHNBTTHBDJE-UHFFFAOYSA-N
XLogP9.77
TPSA149.09 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.85
LogP ≤ 59.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 1-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-yl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea;1-(6-piperidin-4-ylquinolin-4-yl)-3-[6-(trifluoromethyl)-2-pyridinyl]urea with MolForge

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Related Compounds

9-(6-Aminopyridin-3-yl)-1-(3-(trifluoromethyl)phenyl)benzo(h)(1,6)naphthyridin-2(1H)-one
CID 51358113
(2E)-3-[2-(piperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]-N-(quinolin-7-yl)prop-2-enamide
CID 11487127
1-Ethyl-3-[5-pyridin-4-yl-8-(pyridin-3-ylamino)isoquinolin-3-yl]urea
CID 67450369
9-(6-aminopyridin-3-yl)-1-(4-fluoro-3-(trifluoromethyl)phenyl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 51350805
1-[[2-(4-Methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]-3-quinolin-5-ylurea
CID 71237040
1-Isoquinolin-8-yl-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]urea
CID 71237098
1-Isoquinolin-5-yl-3-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]methyl]urea
CID 71237326
1,6-Naphthyridine 28
CID 5330138
1,6-Naphthyridine 31
CID 5330141
1-Pyrazin-2-yl-3-(6-trifluoromethyl-quinolin-4-yl)-urea
CID 24858859
1-(4-(4-propionylpiperazin-1-yl)-3-(trifluoromethyl)phenyl)-9-(quinolin-3-yl)-3,4-dihydropyrimido[5,4-c]quinolin-2(1H)-one
CID 46191573
1-Ethyl-3-[5-(2-methyl-4-pyridinyl)-8-[(6-methyl-3-pyridinyl)amino]isoquinolin-3-yl]urea
CID 67450057

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-yl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea;1-(6-piperidin-4-ylquinolin-4-yl)-3-[6-(trifluoromethyl)-2-pyridinyl]urea?
The IUPAC name of 1-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-yl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea;1-(6-piperidin-4-ylquinolin-4-yl)-3-[6-(trifluoromethyl)-2-pyridinyl]urea (CID 161276273) is 1-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-yl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea;1-(6-piperidin-4-ylquinolin-4-yl)-3-[6-(trifluoromethyl)-2-pyridinyl]urea.
What is the SMILES notation for 1-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-yl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea;1-(6-piperidin-4-ylquinolin-4-yl)-3-[6-(trifluoromethyl)-2-pyridinyl]urea?
The canonical SMILES for 1-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-yl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea;1-(6-piperidin-4-ylquinolin-4-yl)-3-[6-(trifluoromethyl)-2-pyridinyl]urea is CN1CC=C(c2ccc3nccc(NC(=O)Nc4cccc(C(F)(F)F)n4)c3c2)CC1.O=C(Nc1cccc(C(F)(F)F)n1)Nc1ccnc2ccc(C3CCNCC3)cc12.
What is the InChIKey of 1-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-yl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea;1-(6-piperidin-4-ylquinolin-4-yl)-3-[6-(trifluoromethyl)-2-pyridinyl]urea?
The InChIKey is VEMDHNBTTHBDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O.C21H20F3N5O/c1-30-11-8-14(9-12-30)15-5-6-17-16(13-15)18(7-10-26-17)27-21(31)29-20-4-2-3-19(28-20)22(23,24)25;22-21(23,24)18-2-1-3-19(28-18)29-20(30)27-17-8-11-26-16-5-4-14(12-15(16)17)13-6-9-25-10-7-13/h2-8,10,13H,9,11-12H2,1H3,(H2,26,27,28,29,31);1-5,8,11-13,25H,6-7,9-10H2,(H2,26,27,28,29,30).
What are the key properties of 1-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-yl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea;1-(6-piperidin-4-ylquinolin-4-yl)-3-[6-(trifluoromethyl)-2-pyridinyl]urea?
1-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-yl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea;1-(6-piperidin-4-ylquinolin-4-yl)-3-[6-(trifluoromethyl)-2-pyridinyl]urea has a molecular weight of 842.85 g/mol, XLogP of 9.77, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-yl]-3-[6-(trifluoromethyl)-2-pyridinyl]urea;1-(6-piperidin-4-ylquinolin-4-yl)-3-[6-(trifluoromethyl)-2-pyridinyl]urea is sourced from PubChem (CID 161276273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).