(4-chlorophenyl)-[4-[(3S,4S)-1-[7-fluoro-2-(trifluoromethyl)quinazolin-4-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone

C24H22ClF4N5O2 — CID 58450953

IUPAC(4-chlorophenyl)-[4-[(3S,4S)-1-[7-fluoro-2-(trifluoromethyl)quinazolin-4-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCN([C@H]2CN(c3nc(C(F)(F)F)nc4cc(F)ccc34)C[C@@H]2O)CC1
InChIInChI=1S/C24H22ClF4N5O2/c25-15-3-1-14(2-4-15)22(36)33-9-7-32(8-10-33)19-12-34(13-20(19)35)21-17-6-5-16(26)11-18(17)30-23(31-21)24(27,28)29/h1-6,11,19-20,35H,7-10,12-13H2/t19-,20-/m0/s1
InChIKeyDKOVKWOEQYMSOD-PMACEKPBSA-N
MW523.92 g/mol
LogP3.45
Rot. Bonds3

About (4-chlorophenyl)-[4-[(3S,4S)-1-[7-fluoro-2-(trifluoromethyl)quinazolin-4-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone

(4-chlorophenyl)-[4-[(3S,4S)-1-[7-fluoro-2-(trifluoromethyl)quinazolin-4-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone (PubChem CID 58450953) has the molecular formula C24H22ClF4N5O2 and a molecular weight of 523.92 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-[(3S,4S)-1-[7-fluoro-2-(trifluoromethyl)quinazolin-4-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-[(3S,4S)-1-[7-fluoro-2-(trifluoromethyl)quinazolin-4-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone
PubChem CID58450953
Molecular FormulaC24H22ClF4N5O2
Molecular Weight523.92 g/mol
Exact Mass523.14
IUPAC Name(4-chlorophenyl)-[4-[(3S,4S)-1-[7-fluoro-2-(trifluoromethyl)quinazolin-4-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCN([C@H]2CN(c3nc(C(F)(F)F)nc4cc(F)ccc34)C[C@@H]2O)CC1
InChIInChI=1S/C24H22ClF4N5O2/c25-15-3-1-14(2-4-15)22(36)33-9-7-32(8-10-33)19-12-34(13-20(19)35)21-17-6-5-16(26)11-18(17)30-23(31-21)24(27,28)29/h1-6,11,19-20,35H,7-10,12-13H2/t19-,20-/m0/s1
InChIKeyDKOVKWOEQYMSOD-PMACEKPBSA-N
XLogP3.45
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.92
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-[(3S,4S)-1-[7-fluoro-2-(trifluoromethyl)quinazolin-4-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-[(3S,4S)-1-[7-fluoro-2-(trifluoromethyl)quinazolin-4-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone (CID 58450953) is (4-chlorophenyl)-[4-[(3S,4S)-1-[7-fluoro-2-(trifluoromethyl)quinazolin-4-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-[(3S,4S)-1-[7-fluoro-2-(trifluoromethyl)quinazolin-4-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-[(3S,4S)-1-[7-fluoro-2-(trifluoromethyl)quinazolin-4-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone is O=C(c1ccc(Cl)cc1)N1CCN([C@H]2CN(c3nc(C(F)(F)F)nc4cc(F)ccc34)C[C@@H]2O)CC1.
What is the InChIKey of (4-chlorophenyl)-[4-[(3S,4S)-1-[7-fluoro-2-(trifluoromethyl)quinazolin-4-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone?
The InChIKey is DKOVKWOEQYMSOD-PMACEKPBSA-N. The full InChI is InChI=1S/C24H22ClF4N5O2/c25-15-3-1-14(2-4-15)22(36)33-9-7-32(8-10-33)19-12-34(13-20(19)35)21-17-6-5-16(26)11-18(17)30-23(31-21)24(27,28)29/h1-6,11,19-20,35H,7-10,12-13H2/t19-,20-/m0/s1.
What are the key properties of (4-chlorophenyl)-[4-[(3S,4S)-1-[7-fluoro-2-(trifluoromethyl)quinazolin-4-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone?
(4-chlorophenyl)-[4-[(3S,4S)-1-[7-fluoro-2-(trifluoromethyl)quinazolin-4-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone has a molecular weight of 523.92 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-[(3S,4S)-1-[7-fluoro-2-(trifluoromethyl)quinazolin-4-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 58450953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).