4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxamide

C25H24ClF3N6O3 — CID 58450973

IUPAC4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxamide
SMILESNC(=O)c1ccc2nc(C(F)(F)F)nc(N3C[C@@H](O)[C@H](N4CCN(C(=O)c5ccc(Cl)cc5)CC4)C3)c2c1
InChIInChI=1S/C25H24ClF3N6O3/c26-16-4-1-14(2-5-16)23(38)34-9-7-33(8-10-34)19-12-35(13-20(19)36)22-17-11-15(21(30)37)3-6-18(17)31-24(32-22)25(27,28)29/h1-6,11,19-20,36H,7-10,12-13H2,(H2,30,37)/t19-,20-/m1/s1
InChIKeyZGGIMAUBTLHRKK-WOJBJXKFSA-N
MW548.95 g/mol
LogP2.41
Rot. Bonds4

About 4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxamide

4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxamide (PubChem CID 58450973) has the molecular formula C25H24ClF3N6O3 and a molecular weight of 548.95 g/mol. Its IUPAC name is 4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxamide.

Molecular Properties

Compound Name4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxamide
PubChem CID58450973
Molecular FormulaC25H24ClF3N6O3
Molecular Weight548.95 g/mol
Exact Mass548.16
IUPAC Name4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxamide
SMILESNC(=O)c1ccc2nc(C(F)(F)F)nc(N3C[C@@H](O)[C@H](N4CCN(C(=O)c5ccc(Cl)cc5)CC4)C3)c2c1
InChIInChI=1S/C25H24ClF3N6O3/c26-16-4-1-14(2-5-16)23(38)34-9-7-33(8-10-34)19-12-35(13-20(19)36)22-17-11-15(21(30)37)3-6-18(17)31-24(32-22)25(27,28)29/h1-6,11,19-20,36H,7-10,12-13H2,(H2,30,37)/t19-,20-/m1/s1
InChIKeyZGGIMAUBTLHRKK-WOJBJXKFSA-N
XLogP2.41
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.95
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxamide?
The IUPAC name of 4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxamide (CID 58450973) is 4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxamide.
What is the SMILES notation for 4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxamide?
The canonical SMILES for 4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxamide is NC(=O)c1ccc2nc(C(F)(F)F)nc(N3C[C@@H](O)[C@H](N4CCN(C(=O)c5ccc(Cl)cc5)CC4)C3)c2c1.
What is the InChIKey of 4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxamide?
The InChIKey is ZGGIMAUBTLHRKK-WOJBJXKFSA-N. The full InChI is InChI=1S/C25H24ClF3N6O3/c26-16-4-1-14(2-5-16)23(38)34-9-7-33(8-10-34)19-12-35(13-20(19)36)22-17-11-15(21(30)37)3-6-18(17)31-24(32-22)25(27,28)29/h1-6,11,19-20,36H,7-10,12-13H2,(H2,30,37)/t19-,20-/m1/s1.
What are the key properties of 4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxamide?
4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxamide has a molecular weight of 548.95 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxamide is sourced from PubChem (CID 58450973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).