1-[2-tert-butyl-4-[(5-ethyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone

C30H41F3N4O — CID 142220142

IUPAC1-[2-tert-butyl-4-[(5-ethyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone
SMILESCCc1ccc(C(c2ccc(C(F)(F)F)cc2)N2CCN(C(=O)CC3CCNCC3)C(C(C)(C)C)C2)nc1
InChIInChI=1S/C30H41F3N4O/c1-5-21-6-11-25(35-19-21)28(23-7-9-24(10-8-23)30(31,32)33)36-16-17-37(26(20-36)29(2,3)4)27(38)18-22-12-14-34-15-13-22/h6-11,19,22,26,28,34H,5,12-18,20H2,1-4H3
InChIKeySRFQYKWWJJKQOX-UHFFFAOYSA-N
MW530.68 g/mol
LogP5.70
Rot. Bonds6

About 1-[2-tert-butyl-4-[(5-ethyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone

1-[2-tert-butyl-4-[(5-ethyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone (PubChem CID 142220142) has the molecular formula C30H41F3N4O and a molecular weight of 530.68 g/mol. Its IUPAC name is 1-[2-tert-butyl-4-[(5-ethyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone.

Molecular Properties

Compound Name1-[2-tert-butyl-4-[(5-ethyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone
PubChem CID142220142
Molecular FormulaC30H41F3N4O
Molecular Weight530.68 g/mol
Exact Mass530.32
IUPAC Name1-[2-tert-butyl-4-[(5-ethyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone
SMILESCCc1ccc(C(c2ccc(C(F)(F)F)cc2)N2CCN(C(=O)CC3CCNCC3)C(C(C)(C)C)C2)nc1
InChIInChI=1S/C30H41F3N4O/c1-5-21-6-11-25(35-19-21)28(23-7-9-24(10-8-23)30(31,32)33)36-16-17-37(26(20-36)29(2,3)4)27(38)18-22-12-14-34-15-13-22/h6-11,19,22,26,28,34H,5,12-18,20H2,1-4H3
InChIKeySRFQYKWWJJKQOX-UHFFFAOYSA-N
XLogP5.70
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.68
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-4-[(5-ethyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone?
The IUPAC name of 1-[2-tert-butyl-4-[(5-ethyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone (CID 142220142) is 1-[2-tert-butyl-4-[(5-ethyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone.
What is the SMILES notation for 1-[2-tert-butyl-4-[(5-ethyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone?
The canonical SMILES for 1-[2-tert-butyl-4-[(5-ethyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone is CCc1ccc(C(c2ccc(C(F)(F)F)cc2)N2CCN(C(=O)CC3CCNCC3)C(C(C)(C)C)C2)nc1.
What is the InChIKey of 1-[2-tert-butyl-4-[(5-ethyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone?
The InChIKey is SRFQYKWWJJKQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F3N4O/c1-5-21-6-11-25(35-19-21)28(23-7-9-24(10-8-23)30(31,32)33)36-16-17-37(26(20-36)29(2,3)4)27(38)18-22-12-14-34-15-13-22/h6-11,19,22,26,28,34H,5,12-18,20H2,1-4H3.
What are the key properties of 1-[2-tert-butyl-4-[(5-ethyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone?
1-[2-tert-butyl-4-[(5-ethyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone has a molecular weight of 530.68 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-tert-butyl-4-[(5-ethyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-2-piperidin-4-ylethanone is sourced from PubChem (CID 142220142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).