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

C18H18ClF3N4O2 — CID 2741694

IUPACN-(5-chloro-2-methoxyphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C18H18ClF3N4O2/c1-28-15-5-4-12(19)11-14(15)24-17(27)26-9-7-25(8-10-26)16-13(18(20,21)22)3-2-6-23-16/h2-6,11H,7-10H2,1H3,(H,24,27)
InChIKeyPNEWYJAVBOHPBV-UHFFFAOYSA-N
MW414.82 g/mol
LogP4.12
Rot. Bonds3

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

N-(5-chloro-2-methoxyphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide (PubChem CID 2741694) has the molecular formula C18H18ClF3N4O2 and a molecular weight of 414.82 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
PubChem CID2741694
Molecular FormulaC18H18ClF3N4O2
Molecular Weight414.82 g/mol
Exact Mass414.11
IUPAC NameN-(5-chloro-2-methoxyphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C18H18ClF3N4O2/c1-28-15-5-4-12(19)11-14(15)24-17(27)26-9-7-25(8-10-26)16-13(18(20,21)22)3-2-6-23-16/h2-6,11H,7-10H2,1H3,(H,24,27)
InChIKeyPNEWYJAVBOHPBV-UHFFFAOYSA-N
XLogP4.12
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.82
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide (CID 2741694) is N-(5-chloro-2-methoxyphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide is COc1ccc(Cl)cc1NC(=O)N1CCN(c2ncccc2C(F)(F)F)CC1.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
The InChIKey is PNEWYJAVBOHPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N4O2/c1-28-15-5-4-12(19)11-14(15)24-17(27)26-9-7-25(8-10-26)16-13(18(20,21)22)3-2-6-23-16/h2-6,11H,7-10H2,1H3,(H,24,27).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
N-(5-chloro-2-methoxyphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide has a molecular weight of 414.82 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide is sourced from PubChem (CID 2741694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).