methyl N-[4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]carbamate

C26H26ClF3N6O4 — CID 76789479

IUPACmethyl N-[4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]carbamate
SMILESCOC(=O)Nc1ccc2nc(C(F)(F)F)nc(N3CC(O)C(N4CCN(C(=O)c5ccc(Cl)cc5)CC4)C3)c2c1
InChIInChI=1S/C26H26ClF3N6O4/c1-40-25(39)31-17-6-7-19-18(12-17)22(33-24(32-19)26(28,29)30)36-13-20(21(37)14-36)34-8-10-35(11-9-34)23(38)15-2-4-16(27)5-3-15/h2-7,12,20-21,37H,8-11,13-14H2,1H3,(H,31,39)
InChIKeyVRFQJHFQZRCBBT-UHFFFAOYSA-N
MW578.98 g/mol
LogP3.49
Rot. Bonds4

About methyl N-[4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]carbamate

methyl N-[4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]carbamate (PubChem CID 76789479) has the molecular formula C26H26ClF3N6O4 and a molecular weight of 578.98 g/mol. Its IUPAC name is methyl N-[4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]carbamate
PubChem CID76789479
Molecular FormulaC26H26ClF3N6O4
Molecular Weight578.98 g/mol
Exact Mass578.17
IUPAC Namemethyl N-[4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]carbamate
SMILESCOC(=O)Nc1ccc2nc(C(F)(F)F)nc(N3CC(O)C(N4CCN(C(=O)c5ccc(Cl)cc5)CC4)C3)c2c1
InChIInChI=1S/C26H26ClF3N6O4/c1-40-25(39)31-17-6-7-19-18(12-17)22(33-24(32-19)26(28,29)30)36-13-20(21(37)14-36)34-8-10-35(11-9-34)23(38)15-2-4-16(27)5-3-15/h2-7,12,20-21,37H,8-11,13-14H2,1H3,(H,31,39)
InChIKeyVRFQJHFQZRCBBT-UHFFFAOYSA-N
XLogP3.49
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.98
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl N-[4-[(3S,4S)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]carbamate
CID 58450945
1-[4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]-3-methylurea
CID 76789480
4-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]quinazoline-2-carboxylic acid
CID 11705706
4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]quinazoline-2-carboxylic acid
CID 67500490
(4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-(2-phenylquinazolin-4-yl)pyrrolidin-3-yl]piperazin-1-yl]methanone
CID 58451026
(4-chlorophenyl)-[4-[(3R,4R)-4-hydroxy-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone
CID 58451078
(4-chlorophenyl)-[4-[(3S,4S)-4-hydroxy-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]piperazin-1-yl]methanone
CID 58683592
methyl 2-[(3R,4R)-3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate
CID 58451142
(4-chlorophenyl)-[4-[1-(4-chlorophenyl)-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone
CID 66968652
(4-chlorophenyl)-[4-(4-hydroxy-1-isoquinolin-1-ylpyrrolidin-3-yl)piperazin-1-yl]methanone
CID 66967931
4-[3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazoline-6-carboxamide
CID 71054779
(3R,4R)-4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-1-[6-methoxy-2-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid
CID 87721947

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]carbamate?
The IUPAC name of methyl N-[4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]carbamate (CID 76789479) is methyl N-[4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]carbamate.
What is the SMILES notation for methyl N-[4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]carbamate?
The canonical SMILES for methyl N-[4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]carbamate is COC(=O)Nc1ccc2nc(C(F)(F)F)nc(N3CC(O)C(N4CCN(C(=O)c5ccc(Cl)cc5)CC4)C3)c2c1.
What is the InChIKey of methyl N-[4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]carbamate?
The InChIKey is VRFQJHFQZRCBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N6O4/c1-40-25(39)31-17-6-7-19-18(12-17)22(33-24(32-19)26(28,29)30)36-13-20(21(37)14-36)34-8-10-35(11-9-34)23(38)15-2-4-16(27)5-3-15/h2-7,12,20-21,37H,8-11,13-14H2,1H3,(H,31,39).
What are the key properties of methyl N-[4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]carbamate?
methyl N-[4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]carbamate has a molecular weight of 578.98 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]carbamate is sourced from PubChem (CID 76789479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).