methyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]carbamate

C24H26F3N5O3 — CID 10051215

IUPACmethyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]carbamate
SMILESCOC(=O)NC(CC(=O)N1CCN(C(C#N)c2cccnc2C)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H26F3N5O3/c1-16-19(4-3-9-29-16)21(15-28)31-10-12-32(13-11-31)22(33)14-20(30-23(34)35-2)17-5-7-18(8-6-17)24(25,26)27/h3-9,20-21H,10-14H2,1-2H3,(H,30,34)
InChIKeyXDOBBNPOLDUGHK-UHFFFAOYSA-N
MW489.50 g/mol
LogP3.61
Rot. Bonds6

About methyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]carbamate

methyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]carbamate (PubChem CID 10051215) has the molecular formula C24H26F3N5O3 and a molecular weight of 489.50 g/mol. Its IUPAC name is methyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]carbamate
PubChem CID10051215
Molecular FormulaC24H26F3N5O3
Molecular Weight489.50 g/mol
Exact Mass489.20
IUPAC Namemethyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]carbamate
SMILESCOC(=O)NC(CC(=O)N1CCN(C(C#N)c2cccnc2C)CC1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H26F3N5O3/c1-16-19(4-3-9-29-16)21(15-28)31-10-12-32(13-11-31)22(33)14-20(30-23(34)35-2)17-5-7-18(8-6-17)24(25,26)27/h3-9,20-21H,10-14H2,1-2H3,(H,30,34)
InChIKeyXDOBBNPOLDUGHK-UHFFFAOYSA-N
XLogP3.61
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]carbamate?
The IUPAC name of methyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]carbamate (CID 10051215) is methyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]carbamate.
What is the SMILES notation for methyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]carbamate?
The canonical SMILES for methyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]carbamate is COC(=O)NC(CC(=O)N1CCN(C(C#N)c2cccnc2C)CC1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]carbamate?
The InChIKey is XDOBBNPOLDUGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O3/c1-16-19(4-3-9-29-16)21(15-28)31-10-12-32(13-11-31)22(33)14-20(30-23(34)35-2)17-5-7-18(8-6-17)24(25,26)27/h3-9,20-21H,10-14H2,1-2H3,(H,30,34).
What are the key properties of methyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]carbamate?
methyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]carbamate has a molecular weight of 489.50 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-[4-(trifluoromethyl)phenyl]propyl]carbamate is sourced from PubChem (CID 10051215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).