1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-methoxy-2-methyl-7-(2-piperidin-1-ylethoxy)quinolin-3-yl]oxyphenyl]urea

C32H32ClF3N4O4 — CID 164517442

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-methoxy-2-methyl-7-(2-piperidin-1-ylethoxy)quinolin-3-yl]oxyphenyl]urea
SMILESCOc1cc2cc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c(C)nc2cc1OCCN1CCCCC1
InChIInChI=1S/C32H32ClF3N4O4/c1-20-28(16-21-17-29(42-2)30(19-27(21)37-20)43-15-14-40-12-4-3-5-13-40)44-24-9-6-22(7-10-24)38-31(41)39-23-8-11-26(33)25(18-23)32(34,35)36/h6-11,16-19H,3-5,12-15H2,1-2H3,(H2,38,39,41)
InChIKeyNIQBDYXUOBYJEN-UHFFFAOYSA-N
MW629.08 g/mol
LogP8.53
Rot. Bonds9

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-methoxy-2-methyl-7-(2-piperidin-1-ylethoxy)quinolin-3-yl]oxyphenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-methoxy-2-methyl-7-(2-piperidin-1-ylethoxy)quinolin-3-yl]oxyphenyl]urea (PubChem CID 164517442) has the molecular formula C32H32ClF3N4O4 and a molecular weight of 629.08 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-methoxy-2-methyl-7-(2-piperidin-1-ylethoxy)quinolin-3-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-methoxy-2-methyl-7-(2-piperidin-1-ylethoxy)quinolin-3-yl]oxyphenyl]urea
PubChem CID164517442
Molecular FormulaC32H32ClF3N4O4
Molecular Weight629.08 g/mol
Exact Mass628.21
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-methoxy-2-methyl-7-(2-piperidin-1-ylethoxy)quinolin-3-yl]oxyphenyl]urea
SMILESCOc1cc2cc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c(C)nc2cc1OCCN1CCCCC1
InChIInChI=1S/C32H32ClF3N4O4/c1-20-28(16-21-17-29(42-2)30(19-27(21)37-20)43-15-14-40-12-4-3-5-13-40)44-24-9-6-22(7-10-24)38-31(41)39-23-8-11-26(33)25(18-23)32(34,35)36/h6-11,16-19H,3-5,12-15H2,1-2H3,(H2,38,39,41)
InChIKeyNIQBDYXUOBYJEN-UHFFFAOYSA-N
XLogP8.53
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.08
LogP ≤ 58.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[6-methoxy-2-methyl-7-(2-piperidin-1-ylethoxy)quinolin-3-yl]oxyphenyl]-3-phenylurea
CID 166450521
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1,3-benzothiazol-6-yl]urea
CID 11721663
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-(2-piperidin-1-ylethyl)pyridine-2-carboxamide
CID 10196579
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(6-methoxyquinolin-4-yl)oxyphenyl]urea
CID 46198423
1-[4-[6-isocyano-7-(2-pyrrolidin-1-ylethoxy)quinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea
CID 58930827
N-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]prop-2-enamide
CID 57329910
1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 164900961
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-(3-methoxypropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea
CID 155395184
1-[4-[[5-[3-(4-amino-4-methylpiperidin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 139405796
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-(6-methoxyhexoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea
CID 155384691
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-piperidin-1-ylpropanamide
CID 109013943
3,5-dichloro-N-[4-(6,7-dimethoxy-2-methylquinolin-3-yl)oxyphenyl]benzamide
CID 155812930

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-methoxy-2-methyl-7-(2-piperidin-1-ylethoxy)quinolin-3-yl]oxyphenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-methoxy-2-methyl-7-(2-piperidin-1-ylethoxy)quinolin-3-yl]oxyphenyl]urea (CID 164517442) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-methoxy-2-methyl-7-(2-piperidin-1-ylethoxy)quinolin-3-yl]oxyphenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-methoxy-2-methyl-7-(2-piperidin-1-ylethoxy)quinolin-3-yl]oxyphenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-methoxy-2-methyl-7-(2-piperidin-1-ylethoxy)quinolin-3-yl]oxyphenyl]urea is COc1cc2cc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c(C)nc2cc1OCCN1CCCCC1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-methoxy-2-methyl-7-(2-piperidin-1-ylethoxy)quinolin-3-yl]oxyphenyl]urea?
The InChIKey is NIQBDYXUOBYJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClF3N4O4/c1-20-28(16-21-17-29(42-2)30(19-27(21)37-20)43-15-14-40-12-4-3-5-13-40)44-24-9-6-22(7-10-24)38-31(41)39-23-8-11-26(33)25(18-23)32(34,35)36/h6-11,16-19H,3-5,12-15H2,1-2H3,(H2,38,39,41).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-methoxy-2-methyl-7-(2-piperidin-1-ylethoxy)quinolin-3-yl]oxyphenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-methoxy-2-methyl-7-(2-piperidin-1-ylethoxy)quinolin-3-yl]oxyphenyl]urea has a molecular weight of 629.08 g/mol, XLogP of 8.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-methoxy-2-methyl-7-(2-piperidin-1-ylethoxy)quinolin-3-yl]oxyphenyl]urea is sourced from PubChem (CID 164517442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).