N-methyl-4-[4-[[2-(2-piperazin-1-ylethoxy)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide

C27H29F3N6O4 — CID 69490272

IUPACN-methyl-4-[4-[[2-(2-piperazin-1-ylethoxy)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3OCCN3CCNCC3)cc2)ccn1
InChIInChI=1S/C27H29F3N6O4/c1-31-25(37)23-17-20(9-10-33-23)40-19-7-5-18(6-8-19)34-26(38)35-22-4-2-3-21(27(28,29)30)24(22)39-16-15-36-13-11-32-12-14-36/h2-10,17,32H,11-16H2,1H3,(H,31,37)(H2,34,35,38)
InChIKeyBFHIOKOMVOKFHV-UHFFFAOYSA-N
MW558.56 g/mol
LogP4.18
Rot. Bonds9

About N-methyl-4-[4-[[2-(2-piperazin-1-ylethoxy)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide

N-methyl-4-[4-[[2-(2-piperazin-1-ylethoxy)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide (PubChem CID 69490272) has the molecular formula C27H29F3N6O4 and a molecular weight of 558.56 g/mol. Its IUPAC name is N-methyl-4-[4-[[2-(2-piperazin-1-ylethoxy)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[4-[[2-(2-piperazin-1-ylethoxy)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
PubChem CID69490272
Molecular FormulaC27H29F3N6O4
Molecular Weight558.56 g/mol
Exact Mass558.22
IUPAC NameN-methyl-4-[4-[[2-(2-piperazin-1-ylethoxy)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3OCCN3CCNCC3)cc2)ccn1
InChIInChI=1S/C27H29F3N6O4/c1-31-25(37)23-17-20(9-10-33-23)40-19-7-5-18(6-8-19)34-26(38)35-22-4-2-3-21(27(28,29)30)24(22)39-16-15-36-13-11-32-12-14-36/h2-10,17,32H,11-16H2,1H3,(H,31,37)(H2,34,35,38)
InChIKeyBFHIOKOMVOKFHV-UHFFFAOYSA-N
XLogP4.18
TPSA116.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.56
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[[2-chloro-3-(2-piperazin-1-ylethoxy)-4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 69491472
4-[3-[[2-chloro-3-(2-piperazin-1-ylethoxy)-4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 69490256
N-methyl-4-[4-[[2-piperazin-1-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 58919791
N-methyl-4-[4-[[3-(2-piperidin-4-ylethoxy)-2-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 11272937
4-[4-[[2-chloro-3-piperidin-4-yloxy-4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 69491587
4-[3-[[4-chloro-2-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 58919817
4-[4-[[4-chloro-2-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 58919833
N-methyl-4-[4-[(2-methylphenyl)carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 56931255
N-methyl-4-[4-[[2-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 58919781
4-[4-[[[5-chloro-4-methyl-2-(2-piperazin-1-ylethoxy)phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 90044140
N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]-4-(trifluoromethyl)-1H-indazole-3-carboxamide
CID 51347399
N-methyl-4-[4-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 143505922

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[4-[[2-(2-piperazin-1-ylethoxy)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide?
The IUPAC name of N-methyl-4-[4-[[2-(2-piperazin-1-ylethoxy)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide (CID 69490272) is N-methyl-4-[4-[[2-(2-piperazin-1-ylethoxy)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide.
What is the SMILES notation for N-methyl-4-[4-[[2-(2-piperazin-1-ylethoxy)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide?
The canonical SMILES for N-methyl-4-[4-[[2-(2-piperazin-1-ylethoxy)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3OCCN3CCNCC3)cc2)ccn1.
What is the InChIKey of N-methyl-4-[4-[[2-(2-piperazin-1-ylethoxy)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide?
The InChIKey is BFHIOKOMVOKFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O4/c1-31-25(37)23-17-20(9-10-33-23)40-19-7-5-18(6-8-19)34-26(38)35-22-4-2-3-21(27(28,29)30)24(22)39-16-15-36-13-11-32-12-14-36/h2-10,17,32H,11-16H2,1H3,(H,31,37)(H2,34,35,38).
What are the key properties of N-methyl-4-[4-[[2-(2-piperazin-1-ylethoxy)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide?
N-methyl-4-[4-[[2-(2-piperazin-1-ylethoxy)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide has a molecular weight of 558.56 g/mol, XLogP of 4.18, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[4-[[2-(2-piperazin-1-ylethoxy)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide is sourced from PubChem (CID 69490272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).