4-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C20H18ClF3N4O2 — CID 53078509

IUPAC4-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N1CCN(Cc2nc3ccc(Cl)cc3o2)CC1
InChIInChI=1S/C20H18ClF3N4O2/c21-14-4-5-16-17(11-14)30-18(26-16)12-27-6-8-28(9-7-27)19(29)25-15-3-1-2-13(10-15)20(22,23)24/h1-5,10-11H,6-9,12H2,(H,25,29)
InChIKeyYHKYJAUAQJUQKT-UHFFFAOYSA-N
MW438.84 g/mol
LogP4.85
Rot. Bonds3

About 4-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 53078509) has the molecular formula C20H18ClF3N4O2 and a molecular weight of 438.84 g/mol. Its IUPAC name is 4-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID53078509
Molecular FormulaC20H18ClF3N4O2
Molecular Weight438.84 g/mol
Exact Mass438.11
IUPAC Name4-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N1CCN(Cc2nc3ccc(Cl)cc3o2)CC1
InChIInChI=1S/C20H18ClF3N4O2/c21-14-4-5-16-17(11-14)30-18(26-16)12-27-6-8-28(9-7-27)19(29)25-15-3-1-2-13(10-15)20(22,23)24/h1-5,10-11H,6-9,12H2,(H,25,29)
InChIKeyYHKYJAUAQJUQKT-UHFFFAOYSA-N
XLogP4.85
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.84
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 19293560
4-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide
CID 53078506
4-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-N-propylpiperazine-1-carboxamide
CID 52999925
4-(1,3-benzoxazol-2-ylmethyl)-N-(3-bromophenyl)piperazine-1-carboxamide
CID 52999883
N-(3-chlorophenyl)-4-[[5-(piperidine-1-carbonyl)-1,3-benzoxazol-2-yl]methyl]piperazine-1-carboxamide
CID 46383263
4-(furan-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 6464316
4-butyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 17185768
4-[(1-methylpyrazol-4-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 19293574
N-(2-fluorophenyl)-4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazine-1-carboxamide
CID 53078519
N-(3-chlorophenyl)-4-[2,6-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazine-1-carboxamide
CID 42802113
N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 22614394
ethyl 4-[[3-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate
CID 3784054

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 53078509) is 4-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)N1CCN(Cc2nc3ccc(Cl)cc3o2)CC1.
What is the InChIKey of 4-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is YHKYJAUAQJUQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O2/c21-14-4-5-16-17(11-14)30-18(26-16)12-27-6-8-28(9-7-27)19(29)25-15-3-1-2-13(10-15)20(22,23)24/h1-5,10-11H,6-9,12H2,(H,25,29).
What are the key properties of 4-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 438.84 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 53078509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).