N'-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide

C32H29ClF4N4O5 — CID 90004106

IUPACN'-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
SMILESCOc1cc2c(Oc3ccc(N(Cc4cc(C(F)(F)F)ccc4Cl)C(=O)C(N)=O)cc3F)ccnc2cc1OCC1CCNCC1
InChIInChI=1S/C32H29ClF4N4O5/c1-44-28-14-22-25(15-29(28)45-17-18-6-9-39-10-7-18)40-11-8-26(22)46-27-5-3-21(13-24(27)34)41(31(43)30(38)42)16-19-12-20(32(35,36)37)2-4-23(19)33/h2-5,8,11-15,18,39H,6-7,9-10,16-17H2,1H3,(H2,38,42)
InChIKeyIQZXEWHZDPQPOU-UHFFFAOYSA-N
MW661.05 g/mol
LogP6.24
Rot. Bonds9

About N'-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide

N'-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide (PubChem CID 90004106) has the molecular formula C32H29ClF4N4O5 and a molecular weight of 661.05 g/mol. Its IUPAC name is N'-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide.

Molecular Properties

Compound NameN'-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
PubChem CID90004106
Molecular FormulaC32H29ClF4N4O5
Molecular Weight661.05 g/mol
Exact Mass660.18
IUPAC NameN'-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide
SMILESCOc1cc2c(Oc3ccc(N(Cc4cc(C(F)(F)F)ccc4Cl)C(=O)C(N)=O)cc3F)ccnc2cc1OCC1CCNCC1
InChIInChI=1S/C32H29ClF4N4O5/c1-44-28-14-22-25(15-29(28)45-17-18-6-9-39-10-7-18)40-11-8-26(22)46-27-5-3-21(13-24(27)34)41(31(43)30(38)42)16-19-12-20(32(35,36)37)2-4-23(19)33/h2-5,8,11-15,18,39H,6-7,9-10,16-17H2,1H3,(H2,38,42)
InChIKeyIQZXEWHZDPQPOU-UHFFFAOYSA-N
XLogP6.24
TPSA116.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.05
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide?
The IUPAC name of N'-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide (CID 90004106) is N'-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide.
What is the SMILES notation for N'-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide?
The canonical SMILES for N'-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide is COc1cc2c(Oc3ccc(N(Cc4cc(C(F)(F)F)ccc4Cl)C(=O)C(N)=O)cc3F)ccnc2cc1OCC1CCNCC1.
What is the InChIKey of N'-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide?
The InChIKey is IQZXEWHZDPQPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClF4N4O5/c1-44-28-14-22-25(15-29(28)45-17-18-6-9-39-10-7-18)40-11-8-26(22)46-27-5-3-21(13-24(27)34)41(31(43)30(38)42)16-19-12-20(32(35,36)37)2-4-23(19)33/h2-5,8,11-15,18,39H,6-7,9-10,16-17H2,1H3,(H2,38,42).
What are the key properties of N'-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide?
N'-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide has a molecular weight of 661.05 g/mol, XLogP of 6.24, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-N'-[3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyphenyl]oxamide is sourced from PubChem (CID 90004106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).