N-cyclohexyl-2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide

C31H37F3N8O4 — CID 22488715

IUPACN-cyclohexyl-2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide
SMILESO=C(CC1CN(c2cc(C(F)(F)F)nc(-n3ccnc3)n2)CCN1C(=O)NC1CCCCC1)NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C31H37F3N8O4/c32-31(33,34)26-18-27(39-29(38-26)41-11-10-35-20-41)40-12-13-42(30(44)37-22-4-2-1-3-5-22)23(19-40)17-28(43)36-9-8-21-6-7-24-25(16-21)46-15-14-45-24/h6-7,10-11,16,18,20,22-23H,1-5,8-9,12-15,17,19H2,(H,36,43)(H,37,44)
InChIKeyQTVPVNATSIREQK-UHFFFAOYSA-N
MW642.68 g/mol
LogP3.73
Rot. Bonds8

About N-cyclohexyl-2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide

N-cyclohexyl-2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 22488715) has the molecular formula C31H37F3N8O4 and a molecular weight of 642.68 g/mol. Its IUPAC name is N-cyclohexyl-2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID22488715
Molecular FormulaC31H37F3N8O4
Molecular Weight642.68 g/mol
Exact Mass642.29
IUPAC NameN-cyclohexyl-2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide
SMILESO=C(CC1CN(c2cc(C(F)(F)F)nc(-n3ccnc3)n2)CCN1C(=O)NC1CCCCC1)NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C31H37F3N8O4/c32-31(33,34)26-18-27(39-29(38-26)41-11-10-35-20-41)40-12-13-42(30(44)37-22-4-2-1-3-5-22)23(19-40)17-28(43)36-9-8-21-6-7-24-25(16-21)46-15-14-45-24/h6-7,10-11,16,18,20,22-23H,1-5,8-9,12-15,17,19H2,(H,36,43)(H,37,44)
InChIKeyQTVPVNATSIREQK-UHFFFAOYSA-N
XLogP3.73
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.68
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-cyclohexyl-2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-cyclohexyl-2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide (CID 22488715) is N-cyclohexyl-2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-cyclohexyl-2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-cyclohexyl-2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide is O=C(CC1CN(c2cc(C(F)(F)F)nc(-n3ccnc3)n2)CCN1C(=O)NC1CCCCC1)NCCc1ccc2c(c1)OCCO2.
What is the InChIKey of N-cyclohexyl-2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is QTVPVNATSIREQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N8O4/c32-31(33,34)26-18-27(39-29(38-26)41-11-10-35-20-41)40-12-13-42(30(44)37-22-4-2-1-3-5-22)23(19-40)17-28(43)36-9-8-21-6-7-24-25(16-21)46-15-14-45-24/h6-7,10-11,16,18,20,22-23H,1-5,8-9,12-15,17,19H2,(H,36,43)(H,37,44).
What are the key properties of N-cyclohexyl-2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide?
N-cyclohexyl-2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 642.68 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl]-4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 22488715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).