[1-[(2,6-dichlorophenyl)methyl]piperidin-3-yl]methyl 4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

C24H27Cl2F3N4O2 — CID 6733925

IUPAC[1-[(2,6-dichlorophenyl)methyl]piperidin-3-yl]methyl 4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESO=C(OCC1CCCN(Cc2c(Cl)cccc2Cl)C1)N1CCN(c2cc(C(F)(F)F)ccn2)CC1
InChIInChI=1S/C24H27Cl2F3N4O2/c25-20-4-1-5-21(26)19(20)15-31-8-2-3-17(14-31)16-35-23(34)33-11-9-32(10-12-33)22-13-18(6-7-30-22)24(27,28)29/h1,4-7,13,17H,2-3,8-12,14-16H2
InChIKeyZFVZGMNSFZLTEQ-UHFFFAOYSA-N
MW531.41 g/mol
LogP5.58
Rot. Bonds5

About [1-[(2,6-dichlorophenyl)methyl]piperidin-3-yl]methyl 4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

[1-[(2,6-dichlorophenyl)methyl]piperidin-3-yl]methyl 4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 6733925) has the molecular formula C24H27Cl2F3N4O2 and a molecular weight of 531.41 g/mol. Its IUPAC name is [1-[(2,6-dichlorophenyl)methyl]piperidin-3-yl]methyl 4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[1-[(2,6-dichlorophenyl)methyl]piperidin-3-yl]methyl 4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID6733925
Molecular FormulaC24H27Cl2F3N4O2
Molecular Weight531.41 g/mol
Exact Mass530.15
IUPAC Name[1-[(2,6-dichlorophenyl)methyl]piperidin-3-yl]methyl 4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESO=C(OCC1CCCN(Cc2c(Cl)cccc2Cl)C1)N1CCN(c2cc(C(F)(F)F)ccn2)CC1
InChIInChI=1S/C24H27Cl2F3N4O2/c25-20-4-1-5-21(26)19(20)15-31-8-2-3-17(14-31)16-35-23(34)33-11-9-32(10-12-33)22-13-18(6-7-30-22)24(27,28)29/h1,4-7,13,17H,2-3,8-12,14-16H2
InChIKeyZFVZGMNSFZLTEQ-UHFFFAOYSA-N
XLogP5.58
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.41
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[(2,6-dichlorophenyl)methyl]piperidin-3-yl]methyl 4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of [1-[(2,6-dichlorophenyl)methyl]piperidin-3-yl]methyl 4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (CID 6733925) is [1-[(2,6-dichlorophenyl)methyl]piperidin-3-yl]methyl 4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for [1-[(2,6-dichlorophenyl)methyl]piperidin-3-yl]methyl 4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for [1-[(2,6-dichlorophenyl)methyl]piperidin-3-yl]methyl 4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is O=C(OCC1CCCN(Cc2c(Cl)cccc2Cl)C1)N1CCN(c2cc(C(F)(F)F)ccn2)CC1.
What is the InChIKey of [1-[(2,6-dichlorophenyl)methyl]piperidin-3-yl]methyl 4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is ZFVZGMNSFZLTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2F3N4O2/c25-20-4-1-5-21(26)19(20)15-31-8-2-3-17(14-31)16-35-23(34)33-11-9-32(10-12-33)22-13-18(6-7-30-22)24(27,28)29/h1,4-7,13,17H,2-3,8-12,14-16H2.
What are the key properties of [1-[(2,6-dichlorophenyl)methyl]piperidin-3-yl]methyl 4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
[1-[(2,6-dichlorophenyl)methyl]piperidin-3-yl]methyl 4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 531.41 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2,6-dichlorophenyl)methyl]piperidin-3-yl]methyl 4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 6733925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).