[5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

C31H35F3N6O3 — CID 11250352

IUPAC[5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCCC1CCCCN1Cc1ccc(C(=O)Nc2ccc(OC(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)nc2)cc1
InChIInChI=1S/C31H35F3N6O3/c1-2-26-5-3-4-14-40(26)21-22-6-8-23(9-7-22)29(41)37-25-11-13-28(36-20-25)43-30(42)39-17-15-38(16-18-39)27-12-10-24(19-35-27)31(32,33)34/h6-13,19-20,26H,2-5,14-18,21H2,1H3,(H,37,41)
InChIKeyWMWBDIWTETWOLM-UHFFFAOYSA-N
MW596.65 g/mol
LogP5.83
Rot. Bonds7

About [5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

[5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 11250352) has the molecular formula C31H35F3N6O3 and a molecular weight of 596.65 g/mol. Its IUPAC name is [5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID11250352
Molecular FormulaC31H35F3N6O3
Molecular Weight596.65 g/mol
Exact Mass596.27
IUPAC Name[5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCCC1CCCCN1Cc1ccc(C(=O)Nc2ccc(OC(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)nc2)cc1
InChIInChI=1S/C31H35F3N6O3/c1-2-26-5-3-4-14-40(26)21-22-6-8-23(9-7-22)29(41)37-25-11-13-28(36-20-25)43-30(42)39-17-15-38(16-18-39)27-12-10-24(19-35-27)31(32,33)34/h6-13,19-20,26H,2-5,14-18,21H2,1H3,(H,37,41)
InChIKeyWMWBDIWTETWOLM-UHFFFAOYSA-N
XLogP5.83
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.65
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of [5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (CID 11250352) is [5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for [5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for [5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is CCC1CCCCN1Cc1ccc(C(=O)Nc2ccc(OC(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)nc2)cc1.
What is the InChIKey of [5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is WMWBDIWTETWOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N6O3/c1-2-26-5-3-4-14-40(26)21-22-6-8-23(9-7-22)29(41)37-25-11-13-28(36-20-25)43-30(42)39-17-15-38(16-18-39)27-12-10-24(19-35-27)31(32,33)34/h6-13,19-20,26H,2-5,14-18,21H2,1H3,(H,37,41).
What are the key properties of [5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
[5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 596.65 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-[(2-ethylpiperidin-1-yl)methyl]benzoyl]amino]-2-pyridinyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 11250352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).