N-benzyl-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide

C18H18ClF3N4O — CID 21037676

IUPACN-benzyl-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
SMILESO=C(NCc1ccccc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C18H18ClF3N4O/c19-15-10-14(18(20,21)22)12-23-16(15)25-6-8-26(9-7-25)17(27)24-11-13-4-2-1-3-5-13/h1-5,10,12H,6-9,11H2,(H,24,27)
InChIKeyUCMVQRBRCFCVQG-UHFFFAOYSA-N
MW398.82 g/mol
LogP3.79
Rot. Bonds3

About N-benzyl-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide

N-benzyl-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide (PubChem CID 21037676) has the molecular formula C18H18ClF3N4O and a molecular weight of 398.82 g/mol. Its IUPAC name is N-benzyl-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
PubChem CID21037676
Molecular FormulaC18H18ClF3N4O
Molecular Weight398.82 g/mol
Exact Mass398.11
IUPAC NameN-benzyl-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
SMILESO=C(NCc1ccccc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C18H18ClF3N4O/c19-15-10-14(18(20,21)22)12-23-16(15)25-6-8-26(9-7-25)17(27)24-11-13-4-2-1-3-5-13/h1-5,10,12H,6-9,11H2,(H,24,27)
InChIKeyUCMVQRBRCFCVQG-UHFFFAOYSA-N
XLogP3.79
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.82
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
The IUPAC name of N-benzyl-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide (CID 21037676) is N-benzyl-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide.
What is the SMILES notation for N-benzyl-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
The canonical SMILES for N-benzyl-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide is O=C(NCc1ccccc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of N-benzyl-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
The InChIKey is UCMVQRBRCFCVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N4O/c19-15-10-14(18(20,21)22)12-23-16(15)25-6-8-26(9-7-25)17(27)24-11-13-4-2-1-3-5-13/h1-5,10,12H,6-9,11H2,(H,24,27).
What are the key properties of N-benzyl-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
N-benzyl-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide has a molecular weight of 398.82 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide is sourced from PubChem (CID 21037676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).