N-[(3R)-4,4-difluoropyrrolidin-3-yl]-4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methoxybenzamide

C16H18F2N4O4 — CID 167776194

IUPACN-[(3R)-4,4-difluoropyrrolidin-3-yl]-4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methoxybenzamide
SMILESCOc1cc(C(=O)N[C@@H]2CNCC2(F)F)ccc1N1CCC(=O)NC1=O
InChIInChI=1S/C16H18F2N4O4/c1-26-11-6-9(14(24)20-12-7-19-8-16(12,17)18)2-3-10(11)22-5-4-13(23)21-15(22)25/h2-3,6,12,19H,4-5,7-8H2,1H3,(H,20,24)(H,21,23,25)/t12-/m1/s1
InChIKeyJVNPMVCHYMCHGP-GFCCVEGCSA-N
MW368.34 g/mol
LogP0.48
Rot. Bonds4

About N-[(3R)-4,4-difluoropyrrolidin-3-yl]-4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methoxybenzamide

N-[(3R)-4,4-difluoropyrrolidin-3-yl]-4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methoxybenzamide (PubChem CID 167776194) has the molecular formula C16H18F2N4O4 and a molecular weight of 368.34 g/mol. Its IUPAC name is N-[(3R)-4,4-difluoropyrrolidin-3-yl]-4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(3R)-4,4-difluoropyrrolidin-3-yl]-4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methoxybenzamide
PubChem CID167776194
Molecular FormulaC16H18F2N4O4
Molecular Weight368.34 g/mol
Exact Mass368.13
IUPAC NameN-[(3R)-4,4-difluoropyrrolidin-3-yl]-4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methoxybenzamide
SMILESCOc1cc(C(=O)N[C@@H]2CNCC2(F)F)ccc1N1CCC(=O)NC1=O
InChIInChI=1S/C16H18F2N4O4/c1-26-11-6-9(14(24)20-12-7-19-8-16(12,17)18)2-3-10(11)22-5-4-13(23)21-15(22)25/h2-3,6,12,19H,4-5,7-8H2,1H3,(H,20,24)(H,21,23,25)/t12-/m1/s1
InChIKeyJVNPMVCHYMCHGP-GFCCVEGCSA-N
XLogP0.48
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-4,4-difluoropyrrolidin-3-yl]-4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methoxybenzamide?
The IUPAC name of N-[(3R)-4,4-difluoropyrrolidin-3-yl]-4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methoxybenzamide (CID 167776194) is N-[(3R)-4,4-difluoropyrrolidin-3-yl]-4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methoxybenzamide.
What is the SMILES notation for N-[(3R)-4,4-difluoropyrrolidin-3-yl]-4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methoxybenzamide?
The canonical SMILES for N-[(3R)-4,4-difluoropyrrolidin-3-yl]-4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methoxybenzamide is COc1cc(C(=O)N[C@@H]2CNCC2(F)F)ccc1N1CCC(=O)NC1=O.
What is the InChIKey of N-[(3R)-4,4-difluoropyrrolidin-3-yl]-4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methoxybenzamide?
The InChIKey is JVNPMVCHYMCHGP-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H18F2N4O4/c1-26-11-6-9(14(24)20-12-7-19-8-16(12,17)18)2-3-10(11)22-5-4-13(23)21-15(22)25/h2-3,6,12,19H,4-5,7-8H2,1H3,(H,20,24)(H,21,23,25)/t12-/m1/s1.
What are the key properties of N-[(3R)-4,4-difluoropyrrolidin-3-yl]-4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methoxybenzamide?
N-[(3R)-4,4-difluoropyrrolidin-3-yl]-4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methoxybenzamide has a molecular weight of 368.34 g/mol, XLogP of 0.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-4,4-difluoropyrrolidin-3-yl]-4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methoxybenzamide is sourced from PubChem (CID 167776194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).