(4-chlorophenyl)-[4-[(2S)-2-ethyl-4-[5-(1H-1,2,4-triazol-5-yl)-3-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone

C25H28ClF3N8O — CID 58768037

IUPAC(4-chlorophenyl)-[4-[(2S)-2-ethyl-4-[5-(1H-1,2,4-triazol-5-yl)-3-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone
SMILESCC[C@H]1CN(c2ncc(-c3ncn[nH]3)nc2C(F)(F)F)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H28ClF3N8O/c1-2-18-14-36(23-21(25(27,28)29)33-20(13-30-23)22-31-15-32-34-22)11-12-37(18)19-7-9-35(10-8-19)24(38)16-3-5-17(26)6-4-16/h3-6,13,15,18-19H,2,7-12,14H2,1H3,(H,31,32,34)/t18-/m0/s1
InChIKeyLVUNUHJSONCJMS-SFHVURJKSA-N
MW549.00 g/mol
LogP4.14
Rot. Bonds5

About (4-chlorophenyl)-[4-[(2S)-2-ethyl-4-[5-(1H-1,2,4-triazol-5-yl)-3-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone

(4-chlorophenyl)-[4-[(2S)-2-ethyl-4-[5-(1H-1,2,4-triazol-5-yl)-3-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 58768037) has the molecular formula C25H28ClF3N8O and a molecular weight of 549.00 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-[(2S)-2-ethyl-4-[5-(1H-1,2,4-triazol-5-yl)-3-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-[(2S)-2-ethyl-4-[5-(1H-1,2,4-triazol-5-yl)-3-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone
PubChem CID58768037
Molecular FormulaC25H28ClF3N8O
Molecular Weight549.00 g/mol
Exact Mass548.20
IUPAC Name(4-chlorophenyl)-[4-[(2S)-2-ethyl-4-[5-(1H-1,2,4-triazol-5-yl)-3-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone
SMILESCC[C@H]1CN(c2ncc(-c3ncn[nH]3)nc2C(F)(F)F)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H28ClF3N8O/c1-2-18-14-36(23-21(25(27,28)29)33-20(13-30-23)22-31-15-32-34-22)11-12-37(18)19-7-9-35(10-8-19)24(38)16-3-5-17(26)6-4-16/h3-6,13,15,18-19H,2,7-12,14H2,1H3,(H,31,32,34)/t18-/m0/s1
InChIKeyLVUNUHJSONCJMS-SFHVURJKSA-N
XLogP4.14
TPSA94.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.00
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4-chlorophenyl)-[4-[(2S)-2-ethyl-4-[5-(1H-1,2,4-triazol-5-yl)-3-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-[(2S)-2-ethyl-4-[5-(1H-1,2,4-triazol-5-yl)-3-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-[(2S)-2-ethyl-4-[5-(1H-1,2,4-triazol-5-yl)-3-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone (CID 58768037) is (4-chlorophenyl)-[4-[(2S)-2-ethyl-4-[5-(1H-1,2,4-triazol-5-yl)-3-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-[(2S)-2-ethyl-4-[5-(1H-1,2,4-triazol-5-yl)-3-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-[(2S)-2-ethyl-4-[5-(1H-1,2,4-triazol-5-yl)-3-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone is CC[C@H]1CN(c2ncc(-c3ncn[nH]3)nc2C(F)(F)F)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of (4-chlorophenyl)-[4-[(2S)-2-ethyl-4-[5-(1H-1,2,4-triazol-5-yl)-3-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone?
The InChIKey is LVUNUHJSONCJMS-SFHVURJKSA-N. The full InChI is InChI=1S/C25H28ClF3N8O/c1-2-18-14-36(23-21(25(27,28)29)33-20(13-30-23)22-31-15-32-34-22)11-12-37(18)19-7-9-35(10-8-19)24(38)16-3-5-17(26)6-4-16/h3-6,13,15,18-19H,2,7-12,14H2,1H3,(H,31,32,34)/t18-/m0/s1.
What are the key properties of (4-chlorophenyl)-[4-[(2S)-2-ethyl-4-[5-(1H-1,2,4-triazol-5-yl)-3-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone?
(4-chlorophenyl)-[4-[(2S)-2-ethyl-4-[5-(1H-1,2,4-triazol-5-yl)-3-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 549.00 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-[(2S)-2-ethyl-4-[5-(1H-1,2,4-triazol-5-yl)-3-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 58768037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).