4-chloro-N-[[1-[7-(trifluoromethyl)quinolin-4-yl]piperidin-3-yl]methyl]aniline

C22H21ClF3N3 — CID 166336183

IUPAC4-chloro-N-[[1-[7-(trifluoromethyl)quinolin-4-yl]piperidin-3-yl]methyl]aniline
SMILESFC(F)(F)c1ccc2c(N3CCCC(CNc4ccc(Cl)cc4)C3)ccnc2c1
InChIInChI=1S/C22H21ClF3N3/c23-17-4-6-18(7-5-17)28-13-15-2-1-11-29(14-15)21-9-10-27-20-12-16(22(24,25)26)3-8-19(20)21/h3-10,12,15,28H,1-2,11,13-14H2
InChIKeyFWNXHHMWEMYTCG-UHFFFAOYSA-N
MW419.88 g/mol
LogP6.24
Rot. Bonds4

About 4-chloro-N-[[1-[7-(trifluoromethyl)quinolin-4-yl]piperidin-3-yl]methyl]aniline

4-chloro-N-[[1-[7-(trifluoromethyl)quinolin-4-yl]piperidin-3-yl]methyl]aniline (PubChem CID 166336183) has the molecular formula C22H21ClF3N3 and a molecular weight of 419.88 g/mol. Its IUPAC name is 4-chloro-N-[[1-[7-(trifluoromethyl)quinolin-4-yl]piperidin-3-yl]methyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[[1-[7-(trifluoromethyl)quinolin-4-yl]piperidin-3-yl]methyl]aniline
PubChem CID166336183
Molecular FormulaC22H21ClF3N3
Molecular Weight419.88 g/mol
Exact Mass419.14
IUPAC Name4-chloro-N-[[1-[7-(trifluoromethyl)quinolin-4-yl]piperidin-3-yl]methyl]aniline
SMILESFC(F)(F)c1ccc2c(N3CCCC(CNc4ccc(Cl)cc4)C3)ccnc2c1
InChIInChI=1S/C22H21ClF3N3/c23-17-4-6-18(7-5-17)28-13-15-2-1-11-29(14-15)21-9-10-27-20-12-16(22(24,25)26)3-8-19(20)21/h3-10,12,15,28H,1-2,11,13-14H2
InChIKeyFWNXHHMWEMYTCG-UHFFFAOYSA-N
XLogP6.24
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.88
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[1-[7-(trifluoromethyl)quinolin-4-yl]piperidin-3-yl]methyl]aniline?
The IUPAC name of 4-chloro-N-[[1-[7-(trifluoromethyl)quinolin-4-yl]piperidin-3-yl]methyl]aniline (CID 166336183) is 4-chloro-N-[[1-[7-(trifluoromethyl)quinolin-4-yl]piperidin-3-yl]methyl]aniline.
What is the SMILES notation for 4-chloro-N-[[1-[7-(trifluoromethyl)quinolin-4-yl]piperidin-3-yl]methyl]aniline?
The canonical SMILES for 4-chloro-N-[[1-[7-(trifluoromethyl)quinolin-4-yl]piperidin-3-yl]methyl]aniline is FC(F)(F)c1ccc2c(N3CCCC(CNc4ccc(Cl)cc4)C3)ccnc2c1.
What is the InChIKey of 4-chloro-N-[[1-[7-(trifluoromethyl)quinolin-4-yl]piperidin-3-yl]methyl]aniline?
The InChIKey is FWNXHHMWEMYTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N3/c23-17-4-6-18(7-5-17)28-13-15-2-1-11-29(14-15)21-9-10-27-20-12-16(22(24,25)26)3-8-19(20)21/h3-10,12,15,28H,1-2,11,13-14H2.
What are the key properties of 4-chloro-N-[[1-[7-(trifluoromethyl)quinolin-4-yl]piperidin-3-yl]methyl]aniline?
4-chloro-N-[[1-[7-(trifluoromethyl)quinolin-4-yl]piperidin-3-yl]methyl]aniline has a molecular weight of 419.88 g/mol, XLogP of 6.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[1-[7-(trifluoromethyl)quinolin-4-yl]piperidin-3-yl]methyl]aniline is sourced from PubChem (CID 166336183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).