1-[4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]imidazolidin-2-one

C27H27ClF3N7O3 — CID 11599618

IUPAC1-[4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]imidazolidin-2-one
SMILESO=C(c1ccc(Cl)cc1)N1CCN([C@@H]2CN(c3nc(C(F)(F)F)nc4ccc(N5CCNC5=O)cc34)C[C@H]2O)CC1
InChIInChI=1S/C27H27ClF3N7O3/c28-17-3-1-16(2-4-17)24(40)36-11-9-35(10-12-36)21-14-37(15-22(21)39)23-19-13-18(38-8-7-32-26(38)41)5-6-20(19)33-25(34-23)27(29,30)31/h1-6,13,21-22,39H,7-12,14-15H2,(H,32,41)/t21-,22-/m1/s1
InChIKeyHQPJTMUGJRJYKV-FGZHOGPDSA-N
MW590.01 g/mol
LogP2.84
Rot. Bonds4

About 1-[4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]imidazolidin-2-one

1-[4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]imidazolidin-2-one (PubChem CID 11599618) has the molecular formula C27H27ClF3N7O3 and a molecular weight of 590.01 g/mol. Its IUPAC name is 1-[4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]imidazolidin-2-one
PubChem CID11599618
Molecular FormulaC27H27ClF3N7O3
Molecular Weight590.01 g/mol
Exact Mass589.18
IUPAC Name1-[4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]imidazolidin-2-one
SMILESO=C(c1ccc(Cl)cc1)N1CCN([C@@H]2CN(c3nc(C(F)(F)F)nc4ccc(N5CCNC5=O)cc34)C[C@H]2O)CC1
InChIInChI=1S/C27H27ClF3N7O3/c28-17-3-1-16(2-4-17)24(40)36-11-9-35(10-12-36)21-14-37(15-22(21)39)23-19-13-18(38-8-7-32-26(38)41)5-6-20(19)33-25(34-23)27(29,30)31/h1-6,13,21-22,39H,7-12,14-15H2,(H,32,41)/t21-,22-/m1/s1
InChIKeyHQPJTMUGJRJYKV-FGZHOGPDSA-N
XLogP2.84
TPSA105.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.01
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]imidazolidin-2-one?
The IUPAC name of 1-[4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]imidazolidin-2-one (CID 11599618) is 1-[4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]imidazolidin-2-one.
What is the SMILES notation for 1-[4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]imidazolidin-2-one?
The canonical SMILES for 1-[4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]imidazolidin-2-one is O=C(c1ccc(Cl)cc1)N1CCN([C@@H]2CN(c3nc(C(F)(F)F)nc4ccc(N5CCNC5=O)cc34)C[C@H]2O)CC1.
What is the InChIKey of 1-[4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]imidazolidin-2-one?
The InChIKey is HQPJTMUGJRJYKV-FGZHOGPDSA-N. The full InChI is InChI=1S/C27H27ClF3N7O3/c28-17-3-1-16(2-4-17)24(40)36-11-9-35(10-12-36)21-14-37(15-22(21)39)23-19-13-18(38-8-7-32-26(38)41)5-6-20(19)33-25(34-23)27(29,30)31/h1-6,13,21-22,39H,7-12,14-15H2,(H,32,41)/t21-,22-/m1/s1.
What are the key properties of 1-[4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]imidazolidin-2-one?
1-[4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]imidazolidin-2-one has a molecular weight of 590.01 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]imidazolidin-2-one is sourced from PubChem (CID 11599618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).