2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one

C22H22ClF3N4O — CID 4841973

IUPAC2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
SMILESCc1[nH]c2ccccc2c1C(=O)C(C)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C22H22ClF3N4O/c1-13-19(16-5-3-4-6-18(16)28-13)20(31)14(2)29-7-9-30(10-8-29)21-17(23)11-15(12-27-21)22(24,25)26/h3-6,11-12,14,28H,7-10H2,1-2H3
InChIKeyPBXPNXWUBORVQC-UHFFFAOYSA-N
MW450.89 g/mol
LogP4.94
Rot. Bonds4

About 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one

2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one (PubChem CID 4841973) has the molecular formula C22H22ClF3N4O and a molecular weight of 450.89 g/mol. Its IUPAC name is 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
PubChem CID4841973
Molecular FormulaC22H22ClF3N4O
Molecular Weight450.89 g/mol
Exact Mass450.14
IUPAC Name2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
SMILESCc1[nH]c2ccccc2c1C(=O)C(C)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C22H22ClF3N4O/c1-13-19(16-5-3-4-6-18(16)28-13)20(31)14(2)29-7-9-30(10-8-29)21-17(23)11-15(12-27-21)22(24,25)26/h3-6,11-12,14,28H,7-10H2,1-2H3
InChIKeyPBXPNXWUBORVQC-UHFFFAOYSA-N
XLogP4.94
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.89
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one?
The IUPAC name of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one (CID 4841973) is 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one.
What is the SMILES notation for 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one?
The canonical SMILES for 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one is Cc1[nH]c2ccccc2c1C(=O)C(C)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one?
The InChIKey is PBXPNXWUBORVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N4O/c1-13-19(16-5-3-4-6-18(16)28-13)20(31)14(2)29-7-9-30(10-8-29)21-17(23)11-15(12-27-21)22(24,25)26/h3-6,11-12,14,28H,7-10H2,1-2H3.
What are the key properties of 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one?
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one has a molecular weight of 450.89 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 4841973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).