N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2-fluorophenyl)-2-piperidin-1-yl-N-propan-2-ylpyrimidine-5-carboxamide

C28H31FN4O3 — CID 58674747

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2-fluorophenyl)-2-piperidin-1-yl-N-propan-2-ylpyrimidine-5-carboxamide
SMILESCC(C)N(Cc1ccc2c(c1)OCCO2)C(=O)c1cnc(N2CCCCC2)nc1-c1ccccc1F
InChIInChI=1S/C28H31FN4O3/c1-19(2)33(18-20-10-11-24-25(16-20)36-15-14-35-24)27(34)22-17-30-28(32-12-6-3-7-13-32)31-26(22)21-8-4-5-9-23(21)29/h4-5,8-11,16-17,19H,3,6-7,12-15,18H2,1-2H3
InChIKeyHTPCOHSREWMXRG-UHFFFAOYSA-N
MW490.58 g/mol
LogP5.09
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2-fluorophenyl)-2-piperidin-1-yl-N-propan-2-ylpyrimidine-5-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2-fluorophenyl)-2-piperidin-1-yl-N-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 58674747) has the molecular formula C28H31FN4O3 and a molecular weight of 490.58 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2-fluorophenyl)-2-piperidin-1-yl-N-propan-2-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2-fluorophenyl)-2-piperidin-1-yl-N-propan-2-ylpyrimidine-5-carboxamide
PubChem CID58674747
Molecular FormulaC28H31FN4O3
Molecular Weight490.58 g/mol
Exact Mass490.24
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2-fluorophenyl)-2-piperidin-1-yl-N-propan-2-ylpyrimidine-5-carboxamide
SMILESCC(C)N(Cc1ccc2c(c1)OCCO2)C(=O)c1cnc(N2CCCCC2)nc1-c1ccccc1F
InChIInChI=1S/C28H31FN4O3/c1-19(2)33(18-20-10-11-24-25(16-20)36-15-14-35-24)27(34)22-17-30-28(32-12-6-3-7-13-32)31-26(22)21-8-4-5-9-23(21)29/h4-5,8-11,16-17,19H,3,6-7,12-15,18H2,1-2H3
InChIKeyHTPCOHSREWMXRG-UHFFFAOYSA-N
XLogP5.09
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.58
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2-fluorophenyl)-2-piperidin-1-yl-N-propan-2-ylpyrimidine-5-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2-fluorophenyl)-2-piperidin-1-yl-N-propan-2-ylpyrimidine-5-carboxamide (CID 58674747) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2-fluorophenyl)-2-piperidin-1-yl-N-propan-2-ylpyrimidine-5-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2-fluorophenyl)-2-piperidin-1-yl-N-propan-2-ylpyrimidine-5-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2-fluorophenyl)-2-piperidin-1-yl-N-propan-2-ylpyrimidine-5-carboxamide is CC(C)N(Cc1ccc2c(c1)OCCO2)C(=O)c1cnc(N2CCCCC2)nc1-c1ccccc1F.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2-fluorophenyl)-2-piperidin-1-yl-N-propan-2-ylpyrimidine-5-carboxamide?
The InChIKey is HTPCOHSREWMXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O3/c1-19(2)33(18-20-10-11-24-25(16-20)36-15-14-35-24)27(34)22-17-30-28(32-12-6-3-7-13-32)31-26(22)21-8-4-5-9-23(21)29/h4-5,8-11,16-17,19H,3,6-7,12-15,18H2,1-2H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2-fluorophenyl)-2-piperidin-1-yl-N-propan-2-ylpyrimidine-5-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2-fluorophenyl)-2-piperidin-1-yl-N-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 490.58 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2-fluorophenyl)-2-piperidin-1-yl-N-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 58674747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).