N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[1-[[2-[(4-methylpiperazin-1-yl)amino]-4-pyridinyl]oxy]ethyl]benzamide

C27H29ClF3N5O2 — CID 141482477

IUPACN-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[1-[[2-[(4-methylpiperazin-1-yl)amino]-4-pyridinyl]oxy]ethyl]benzamide
SMILESCC(Oc1ccnc(NN2CCN(C)CC2)c1)c1cccc(C(=O)NCc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C27H29ClF3N5O2/c1-18(38-22-8-9-32-25(16-22)34-36-12-10-35(2)11-13-36)20-4-3-5-21(15-20)26(37)33-17-19-6-7-24(28)23(14-19)27(29,30)31/h3-9,14-16,18H,10-13,17H2,1-2H3,(H,32,34)(H,33,37)
InChIKeyVWINXVFVVLWUGN-UHFFFAOYSA-N
MW548.01 g/mol
LogP5.40
Rot. Bonds8

About N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[1-[[2-[(4-methylpiperazin-1-yl)amino]-4-pyridinyl]oxy]ethyl]benzamide

N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[1-[[2-[(4-methylpiperazin-1-yl)amino]-4-pyridinyl]oxy]ethyl]benzamide (PubChem CID 141482477) has the molecular formula C27H29ClF3N5O2 and a molecular weight of 548.01 g/mol. Its IUPAC name is N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[1-[[2-[(4-methylpiperazin-1-yl)amino]-4-pyridinyl]oxy]ethyl]benzamide.

Molecular Properties

Compound NameN-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[1-[[2-[(4-methylpiperazin-1-yl)amino]-4-pyridinyl]oxy]ethyl]benzamide
PubChem CID141482477
Molecular FormulaC27H29ClF3N5O2
Molecular Weight548.01 g/mol
Exact Mass547.20
IUPAC NameN-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[1-[[2-[(4-methylpiperazin-1-yl)amino]-4-pyridinyl]oxy]ethyl]benzamide
SMILESCC(Oc1ccnc(NN2CCN(C)CC2)c1)c1cccc(C(=O)NCc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C27H29ClF3N5O2/c1-18(38-22-8-9-32-25(16-22)34-36-12-10-35(2)11-13-36)20-4-3-5-21(15-20)26(37)33-17-19-6-7-24(28)23(14-19)27(29,30)31/h3-9,14-16,18H,10-13,17H2,1-2H3,(H,32,34)(H,33,37)
InChIKeyVWINXVFVVLWUGN-UHFFFAOYSA-N
XLogP5.40
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.01
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[1-[[2-[(4-methylpiperazin-1-yl)amino]-4-pyridinyl]oxy]ethyl]benzamide?
The IUPAC name of N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[1-[[2-[(4-methylpiperazin-1-yl)amino]-4-pyridinyl]oxy]ethyl]benzamide (CID 141482477) is N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[1-[[2-[(4-methylpiperazin-1-yl)amino]-4-pyridinyl]oxy]ethyl]benzamide.
What is the SMILES notation for N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[1-[[2-[(4-methylpiperazin-1-yl)amino]-4-pyridinyl]oxy]ethyl]benzamide?
The canonical SMILES for N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[1-[[2-[(4-methylpiperazin-1-yl)amino]-4-pyridinyl]oxy]ethyl]benzamide is CC(Oc1ccnc(NN2CCN(C)CC2)c1)c1cccc(C(=O)NCc2ccc(Cl)c(C(F)(F)F)c2)c1.
What is the InChIKey of N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[1-[[2-[(4-methylpiperazin-1-yl)amino]-4-pyridinyl]oxy]ethyl]benzamide?
The InChIKey is VWINXVFVVLWUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF3N5O2/c1-18(38-22-8-9-32-25(16-22)34-36-12-10-35(2)11-13-36)20-4-3-5-21(15-20)26(37)33-17-19-6-7-24(28)23(14-19)27(29,30)31/h3-9,14-16,18H,10-13,17H2,1-2H3,(H,32,34)(H,33,37).
What are the key properties of N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[1-[[2-[(4-methylpiperazin-1-yl)amino]-4-pyridinyl]oxy]ethyl]benzamide?
N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[1-[[2-[(4-methylpiperazin-1-yl)amino]-4-pyridinyl]oxy]ethyl]benzamide has a molecular weight of 548.01 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[1-[[2-[(4-methylpiperazin-1-yl)amino]-4-pyridinyl]oxy]ethyl]benzamide is sourced from PubChem (CID 141482477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).