(4-chlorophenyl)-[4-[(3S,4S)-1-[6,7-difluoro-2-(trifluoromethyl)quinazolin-4-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone

C24H21ClF5N5O2 — CID 58450980

IUPAC(4-chlorophenyl)-[4-[(3S,4S)-1-[6,7-difluoro-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)c(F)cc34)C[C@@H]2O)CC1
InChIInChI=1S/C24H21ClF5N5O2/c25-14-3-1-13(2-4-14)22(37)34-7-5-33(6-8-34)19-11-35(12-20(19)36)21-15-9-16(26)17(27)10-18(15)31-23(32-21)24(28,29)30/h1-4,9-10,19-20,36H,5-8,11-12H2/t19-,20-/m0/s1
InChIKeyDVZQUZIXHISJPO-PMACEKPBSA-N
MW541.91 g/mol
LogP3.59
Rot. Bonds3

About (4-chlorophenyl)-[4-[(3S,4S)-1-[6,7-difluoro-2-(trifluoromethyl)quinazolin-4-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone

(4-chlorophenyl)-[4-[(3S,4S)-1-[6,7-difluoro-2-(trifluoromethyl)quinazolin-4-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone (PubChem CID 58450980) has the molecular formula C24H21ClF5N5O2 and a molecular weight of 541.91 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-[(3S,4S)-1-[6,7-difluoro-2-(trifluoromethyl)quinazolin-4-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-[(3S,4S)-1-[6,7-difluoro-2-(trifluoromethyl)quinazolin-4-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone
PubChem CID58450980
Molecular FormulaC24H21ClF5N5O2
Molecular Weight541.91 g/mol
Exact Mass541.13
IUPAC Name(4-chlorophenyl)-[4-[(3S,4S)-1-[6,7-difluoro-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)c(F)cc34)C[C@@H]2O)CC1
InChIInChI=1S/C24H21ClF5N5O2/c25-14-3-1-13(2-4-14)22(37)34-7-5-33(6-8-34)19-11-35(12-20(19)36)21-15-9-16(26)17(27)10-18(15)31-23(32-21)24(28,29)30/h1-4,9-10,19-20,36H,5-8,11-12H2/t19-,20-/m0/s1
InChIKeyDVZQUZIXHISJPO-PMACEKPBSA-N
XLogP3.59
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.91
LogP ≤ 53.59
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-[6,7-difluoro-2-(trifluoromethyl)quinazolin-4-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-[(3S,4S)-1-[6,7-difluoro-2-(trifluoromethyl)quinazolin-4-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone (CID 58450980) is (4-chlorophenyl)-[4-[(3S,4S)-1-[6,7-difluoro-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-[6,7-difluoro-2-(trifluoromethyl)quinazolin-4-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-[(3S,4S)-1-[6,7-difluoro-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)c(F)cc34)C[C@@H]2O)CC1.
What is the InChIKey of (4-chlorophenyl)-[4-[(3S,4S)-1-[6,7-difluoro-2-(trifluoromethyl)quinazolin-4-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone?
The InChIKey is DVZQUZIXHISJPO-PMACEKPBSA-N. The full InChI is InChI=1S/C24H21ClF5N5O2/c25-14-3-1-13(2-4-14)22(37)34-7-5-33(6-8-34)19-11-35(12-20(19)36)21-15-9-16(26)17(27)10-18(15)31-23(32-21)24(28,29)30/h1-4,9-10,19-20,36H,5-8,11-12H2/t19-,20-/m0/s1.
What are the key properties of (4-chlorophenyl)-[4-[(3S,4S)-1-[6,7-difluoro-2-(trifluoromethyl)quinazolin-4-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone?
(4-chlorophenyl)-[4-[(3S,4S)-1-[6,7-difluoro-2-(trifluoromethyl)quinazolin-4-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone has a molecular weight of 541.91 g/mol, XLogP of 3.59, 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-[6,7-difluoro-2-(trifluoromethyl)quinazolin-4-yl]-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 58450980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).