2-(6-chloro-1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid

C20H18ClF3N4O2 — CID 42652505

IUPAC2-(6-chloro-1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid
SMILESO=C(O)C(c1c[nH]c2cc(Cl)ccc12)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H18ClF3N4O2/c21-13-2-3-14-15(11-25-16(14)9-13)18(19(29)30)28-7-5-27(6-8-28)17-4-1-12(10-26-17)20(22,23)24/h1-4,9-11,18,25H,5-8H2,(H,29,30)
InChIKeyBEYSTTBMXLNDDS-UHFFFAOYSA-N
MW438.84 g/mol
LogP4.18
Rot. Bonds4

About 2-(6-chloro-1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid

2-(6-chloro-1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid (PubChem CID 42652505) has the molecular formula C20H18ClF3N4O2 and a molecular weight of 438.84 g/mol. Its IUPAC name is 2-(6-chloro-1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-(6-chloro-1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid
PubChem CID42652505
Molecular FormulaC20H18ClF3N4O2
Molecular Weight438.84 g/mol
Exact Mass438.11
IUPAC Name2-(6-chloro-1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid
SMILESO=C(O)C(c1c[nH]c2cc(Cl)ccc12)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H18ClF3N4O2/c21-13-2-3-14-15(11-25-16(14)9-13)18(19(29)30)28-7-5-27(6-8-28)17-4-1-12(10-26-17)20(22,23)24/h1-4,9-11,18,25H,5-8H2,(H,29,30)
InChIKeyBEYSTTBMXLNDDS-UHFFFAOYSA-N
XLogP4.18
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.84
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(6-chloro-1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid with MolForge

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Related Compounds

2-(1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetic acid
CID 42653669
(2S)-2-[5-(hydroxymethyl)-1H-indol-3-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetic acid
CID 39348983
2-(7-methoxy-1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid
CID 42651675
(2R)-2-(4-benzhydrylpiperazin-1-yl)-2-(6-chloro-1H-indol-3-yl)acetic acid
CID 29111306
2-(6-fluoro-1H-indol-3-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid
CID 42652475
(2R)-2-(6-chloro-1H-indol-3-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 39047640
(2S)-2-[4-(4-chlorophenyl)piperazin-1-yl]-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 51720332
(2S)-2-(6-chloro-1H-indol-3-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 39334189
(2R)-2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(6-fluoro-1H-indol-3-yl)acetic acid
CID 39340993
(2S)-2-(4-acetylpiperazin-1-yl)-2-(5-chloro-1H-indol-3-yl)acetic acid
CID 39313930
(2S)-2-phenyl-1-pyrrolidin-1-yl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 31370609
(2S)-2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)acetic acid
CID 29140242

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-(6-chloro-1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid (CID 42652505) is 2-(6-chloro-1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-(6-chloro-1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-(6-chloro-1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid is O=C(O)C(c1c[nH]c2cc(Cl)ccc12)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 2-(6-chloro-1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid?
The InChIKey is BEYSTTBMXLNDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O2/c21-13-2-3-14-15(11-25-16(14)9-13)18(19(29)30)28-7-5-27(6-8-28)17-4-1-12(10-26-17)20(22,23)24/h1-4,9-11,18,25H,5-8H2,(H,29,30).
What are the key properties of 2-(6-chloro-1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid?
2-(6-chloro-1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid has a molecular weight of 438.84 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-1H-indol-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 42652505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).