1-[[4-fluoro-3-[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione

C23H22F4N4O3 — CID 122391207

IUPAC1-[[4-fluoro-3-[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione
SMILESC[C@@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1CC(F)(F)F
InChIInChI=1S/C23H22F4N4O3/c1-14-11-29(8-9-30(14)13-23(25,26)27)21(33)17-10-15(6-7-18(17)24)12-31-19-5-3-2-4-16(19)20(32)28-22(31)34/h2-7,10,14H,8-9,11-13H2,1H3,(H,28,32,34)/t14-/m1/s1
InChIKeyWJSBPAZKQYZPAE-CQSZACIVSA-N
MW478.45 g/mol
LogP2.59
Rot. Bonds4

About 1-[[4-fluoro-3-[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione

1-[[4-fluoro-3-[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione (PubChem CID 122391207) has the molecular formula C23H22F4N4O3 and a molecular weight of 478.45 g/mol. Its IUPAC name is 1-[[4-fluoro-3-[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione.

Molecular Properties

Compound Name1-[[4-fluoro-3-[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione
PubChem CID122391207
Molecular FormulaC23H22F4N4O3
Molecular Weight478.45 g/mol
Exact Mass478.16
IUPAC Name1-[[4-fluoro-3-[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione
SMILESC[C@@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1CC(F)(F)F
InChIInChI=1S/C23H22F4N4O3/c1-14-11-29(8-9-30(14)13-23(25,26)27)21(33)17-10-15(6-7-18(17)24)12-31-19-5-3-2-4-16(19)20(32)28-22(31)34/h2-7,10,14H,8-9,11-13H2,1H3,(H,28,32,34)/t14-/m1/s1
InChIKeyWJSBPAZKQYZPAE-CQSZACIVSA-N
XLogP2.59
TPSA78.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.45
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-fluoro-3-[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione?
The IUPAC name of 1-[[4-fluoro-3-[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione (CID 122391207) is 1-[[4-fluoro-3-[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione.
What is the SMILES notation for 1-[[4-fluoro-3-[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione?
The canonical SMILES for 1-[[4-fluoro-3-[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione is C[C@@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1CC(F)(F)F.
What is the InChIKey of 1-[[4-fluoro-3-[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione?
The InChIKey is WJSBPAZKQYZPAE-CQSZACIVSA-N. The full InChI is InChI=1S/C23H22F4N4O3/c1-14-11-29(8-9-30(14)13-23(25,26)27)21(33)17-10-15(6-7-18(17)24)12-31-19-5-3-2-4-16(19)20(32)28-22(31)34/h2-7,10,14H,8-9,11-13H2,1H3,(H,28,32,34)/t14-/m1/s1.
What are the key properties of 1-[[4-fluoro-3-[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione?
1-[[4-fluoro-3-[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione has a molecular weight of 478.45 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-fluoro-3-[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione is sourced from PubChem (CID 122391207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).