N-(1,3-benzodioxol-5-yl)-4-(2-fluorophenyl)-2-piperidin-1-yl-N-propan-2-ylpyrimidine-5-carboxamide

C26H27FN4O3 — CID 59421208

IUPACN-(1,3-benzodioxol-5-yl)-4-(2-fluorophenyl)-2-piperidin-1-yl-N-propan-2-ylpyrimidine-5-carboxamide
SMILESCC(C)N(C(=O)c1cnc(N2CCCCC2)nc1-c1ccccc1F)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H27FN4O3/c1-17(2)31(18-10-11-22-23(14-18)34-16-33-22)25(32)20-15-28-26(30-12-6-3-7-13-30)29-24(20)19-8-4-5-9-21(19)27/h4-5,8-11,14-15,17H,3,6-7,12-13,16H2,1-2H3
InChIKeyPSMAWHMPLCNKJC-UHFFFAOYSA-N
MW462.53 g/mol
LogP5.06
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-4-(2-fluorophenyl)-2-piperidin-1-yl-N-propan-2-ylpyrimidine-5-carboxamide

N-(1,3-benzodioxol-5-yl)-4-(2-fluorophenyl)-2-piperidin-1-yl-N-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 59421208) has the molecular formula C26H27FN4O3 and a molecular weight of 462.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-(2-fluorophenyl)-2-piperidin-1-yl-N-propan-2-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-(2-fluorophenyl)-2-piperidin-1-yl-N-propan-2-ylpyrimidine-5-carboxamide
PubChem CID59421208
Molecular FormulaC26H27FN4O3
Molecular Weight462.53 g/mol
Exact Mass462.21
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-(2-fluorophenyl)-2-piperidin-1-yl-N-propan-2-ylpyrimidine-5-carboxamide
SMILESCC(C)N(C(=O)c1cnc(N2CCCCC2)nc1-c1ccccc1F)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H27FN4O3/c1-17(2)31(18-10-11-22-23(14-18)34-16-33-22)25(32)20-15-28-26(30-12-6-3-7-13-30)29-24(20)19-8-4-5-9-21(19)27/h4-5,8-11,14-15,17H,3,6-7,12-13,16H2,1-2H3
InChIKeyPSMAWHMPLCNKJC-UHFFFAOYSA-N
XLogP5.06
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.53
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(2-fluorophenyl)-2-piperidin-1-yl-N-propan-2-ylpyrimidine-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(2-fluorophenyl)-2-piperidin-1-yl-N-propan-2-ylpyrimidine-5-carboxamide (CID 59421208) is N-(1,3-benzodioxol-5-yl)-4-(2-fluorophenyl)-2-piperidin-1-yl-N-propan-2-ylpyrimidine-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-(2-fluorophenyl)-2-piperidin-1-yl-N-propan-2-ylpyrimidine-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-(2-fluorophenyl)-2-piperidin-1-yl-N-propan-2-ylpyrimidine-5-carboxamide is CC(C)N(C(=O)c1cnc(N2CCCCC2)nc1-c1ccccc1F)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-(2-fluorophenyl)-2-piperidin-1-yl-N-propan-2-ylpyrimidine-5-carboxamide?
The InChIKey is PSMAWHMPLCNKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O3/c1-17(2)31(18-10-11-22-23(14-18)34-16-33-22)25(32)20-15-28-26(30-12-6-3-7-13-30)29-24(20)19-8-4-5-9-21(19)27/h4-5,8-11,14-15,17H,3,6-7,12-13,16H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-(2-fluorophenyl)-2-piperidin-1-yl-N-propan-2-ylpyrimidine-5-carboxamide?
N-(1,3-benzodioxol-5-yl)-4-(2-fluorophenyl)-2-piperidin-1-yl-N-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 462.53 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-4-(2-fluorophenyl)-2-piperidin-1-yl-N-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 59421208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).