(5-carbamoyl-3-pyridinyl) 4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate

C18H18F3N5O3 — CID 135320955

IUPAC(5-carbamoyl-3-pyridinyl) 4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate
SMILESNC(=O)c1cncc(OC(=O)N2CCN(Cc3cnccc3C(F)(F)F)CC2)c1
InChIInChI=1S/C18H18F3N5O3/c19-18(20,21)15-1-2-23-9-13(15)11-25-3-5-26(6-4-25)17(28)29-14-7-12(16(22)27)8-24-10-14/h1-2,7-10H,3-6,11H2,(H2,22,27)
InChIKeyUMMFGLLGDXGDGR-UHFFFAOYSA-N
MW409.37 g/mol
LogP1.91
Rot. Bonds4

About (5-carbamoyl-3-pyridinyl) 4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate

(5-carbamoyl-3-pyridinyl) 4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 135320955) has the molecular formula C18H18F3N5O3 and a molecular weight of 409.37 g/mol. Its IUPAC name is (5-carbamoyl-3-pyridinyl) 4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(5-carbamoyl-3-pyridinyl) 4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID135320955
Molecular FormulaC18H18F3N5O3
Molecular Weight409.37 g/mol
Exact Mass409.14
IUPAC Name(5-carbamoyl-3-pyridinyl) 4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate
SMILESNC(=O)c1cncc(OC(=O)N2CCN(Cc3cnccc3C(F)(F)F)CC2)c1
InChIInChI=1S/C18H18F3N5O3/c19-18(20,21)15-1-2-23-9-13(15)11-25-3-5-26(6-4-25)17(28)29-14-7-12(16(22)27)8-24-10-14/h1-2,7-10H,3-6,11H2,(H2,22,27)
InChIKeyUMMFGLLGDXGDGR-UHFFFAOYSA-N
XLogP1.91
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5-carbamoyl-3-pyridinyl) (2R)-2-ethynyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 142430058
(5-carbamoyl-3-pyridinyl) 4-[[4-[(2R)-2-methylpyrrolidin-1-yl]-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate
CID 135329803
pyridin-3-yl-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 695033
1-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine
CID 82622598
[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]methanone
CID 59635033
[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-(pyrimidin-4-ylmethyl)piperazine-1-carboxylate
CID 11385613
(5-cyano-3-pyridinyl) (2R)-4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 135320872
5-[4-[[4-propan-2-yloxy-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyridine-3-carboxamide
CID 158188574
[4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;hydrochloride
CID 24736003
[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl] carbamate
CID 174951749
4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
CID 75514897
N-[2-methyl-4-[4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide
CID 129043270

Frequently Asked Questions

What is the IUPAC name of (5-carbamoyl-3-pyridinyl) 4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of (5-carbamoyl-3-pyridinyl) 4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate (CID 135320955) is (5-carbamoyl-3-pyridinyl) 4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for (5-carbamoyl-3-pyridinyl) 4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for (5-carbamoyl-3-pyridinyl) 4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate is NC(=O)c1cncc(OC(=O)N2CCN(Cc3cnccc3C(F)(F)F)CC2)c1.
What is the InChIKey of (5-carbamoyl-3-pyridinyl) 4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is UMMFGLLGDXGDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O3/c19-18(20,21)15-1-2-23-9-13(15)11-25-3-5-26(6-4-25)17(28)29-14-7-12(16(22)27)8-24-10-14/h1-2,7-10H,3-6,11H2,(H2,22,27).
What are the key properties of (5-carbamoyl-3-pyridinyl) 4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate?
(5-carbamoyl-3-pyridinyl) 4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 409.37 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-carbamoyl-3-pyridinyl) 4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 135320955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).