(5-fluoro-4-methyl-3-pyridinyl) 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

C19H18ClF4N3O2 — CID 135320809

IUPAC(5-fluoro-4-methyl-3-pyridinyl) 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCc1c(F)cncc1OC(=O)N1CCN(Cc2cc(Cl)ccc2C(F)(F)F)CC1
InChIInChI=1S/C19H18ClF4N3O2/c1-12-16(21)9-25-10-17(12)29-18(28)27-6-4-26(5-7-27)11-13-8-14(20)2-3-15(13)19(22,23)24/h2-3,8-10H,4-7,11H2,1H3
InChIKeyXEXAFXSEFHKXQS-UHFFFAOYSA-N
MW431.82 g/mol
LogP4.52
Rot. Bonds3

About (5-fluoro-4-methyl-3-pyridinyl) 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

(5-fluoro-4-methyl-3-pyridinyl) 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 135320809) has the molecular formula C19H18ClF4N3O2 and a molecular weight of 431.82 g/mol. Its IUPAC name is (5-fluoro-4-methyl-3-pyridinyl) 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(5-fluoro-4-methyl-3-pyridinyl) 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID135320809
Molecular FormulaC19H18ClF4N3O2
Molecular Weight431.82 g/mol
Exact Mass431.10
IUPAC Name(5-fluoro-4-methyl-3-pyridinyl) 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCc1c(F)cncc1OC(=O)N1CCN(Cc2cc(Cl)ccc2C(F)(F)F)CC1
InChIInChI=1S/C19H18ClF4N3O2/c1-12-16(21)9-25-10-17(12)29-18(28)27-6-4-26(5-7-27)11-13-8-14(20)2-3-15(13)19(22,23)24/h2-3,8-10H,4-7,11H2,1H3
InChIKeyXEXAFXSEFHKXQS-UHFFFAOYSA-N
XLogP4.52
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.82
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-fluoro-4-methyl-3-pyridinyl) 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of (5-fluoro-4-methyl-3-pyridinyl) 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (CID 135320809) is (5-fluoro-4-methyl-3-pyridinyl) 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for (5-fluoro-4-methyl-3-pyridinyl) 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for (5-fluoro-4-methyl-3-pyridinyl) 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is Cc1c(F)cncc1OC(=O)N1CCN(Cc2cc(Cl)ccc2C(F)(F)F)CC1.
What is the InChIKey of (5-fluoro-4-methyl-3-pyridinyl) 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is XEXAFXSEFHKXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF4N3O2/c1-12-16(21)9-25-10-17(12)29-18(28)27-6-4-26(5-7-27)11-13-8-14(20)2-3-15(13)19(22,23)24/h2-3,8-10H,4-7,11H2,1H3.
What are the key properties of (5-fluoro-4-methyl-3-pyridinyl) 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
(5-fluoro-4-methyl-3-pyridinyl) 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 431.82 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-4-methyl-3-pyridinyl) 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 135320809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).