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

C26H25ClF3N5O4 — CID 58450958

IUPACmethyl 4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(C(F)(F)F)nc(N3C[C@@H](O)[C@H](N4CCN(C(=O)c5ccc(Cl)cc5)CC4)C3)c2c1
InChIInChI=1S/C26H25ClF3N5O4/c1-39-24(38)16-4-7-19-18(12-16)22(32-25(31-19)26(28,29)30)35-13-20(21(36)14-35)33-8-10-34(11-9-33)23(37)15-2-5-17(27)6-3-15/h2-7,12,20-21,36H,8-11,13-14H2,1H3/t20-,21-/m1/s1
InChIKeyWDGGGFMVNZLPMG-NHCUHLMSSA-N
MW563.96 g/mol
LogP3.10
Rot. Bonds4

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

methyl 4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate (PubChem CID 58450958) has the molecular formula C26H25ClF3N5O4 and a molecular weight of 563.96 g/mol. Its IUPAC name is methyl 4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate
PubChem CID58450958
Molecular FormulaC26H25ClF3N5O4
Molecular Weight563.96 g/mol
Exact Mass563.15
IUPAC Namemethyl 4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(C(F)(F)F)nc(N3C[C@@H](O)[C@H](N4CCN(C(=O)c5ccc(Cl)cc5)CC4)C3)c2c1
InChIInChI=1S/C26H25ClF3N5O4/c1-39-24(38)16-4-7-19-18(12-16)22(32-25(31-19)26(28,29)30)35-13-20(21(36)14-35)33-8-10-34(11-9-33)23(37)15-2-5-17(27)6-3-15/h2-7,12,20-21,36H,8-11,13-14H2,1H3/t20-,21-/m1/s1
InChIKeyWDGGGFMVNZLPMG-NHCUHLMSSA-N
XLogP3.10
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.96
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate?
The IUPAC name of methyl 4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate (CID 58450958) is methyl 4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate.
What is the SMILES notation for methyl 4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate?
The canonical SMILES for methyl 4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate is COC(=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 methyl 4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate?
The InChIKey is WDGGGFMVNZLPMG-NHCUHLMSSA-N. The full InChI is InChI=1S/C26H25ClF3N5O4/c1-39-24(38)16-4-7-19-18(12-16)22(32-25(31-19)26(28,29)30)35-13-20(21(36)14-35)33-8-10-34(11-9-33)23(37)15-2-5-17(27)6-3-15/h2-7,12,20-21,36H,8-11,13-14H2,1H3/t20-,21-/m1/s1.
What are the key properties of methyl 4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate?
methyl 4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate has a molecular weight of 563.96 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxylate is sourced from PubChem (CID 58450958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).