(4S,5R)-5-[3-(3,3-difluoropyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(quinazolin-8-ylmethyl)-1,3-oxazolidine-3-carboxamide

C25H22F5N5O3 — CID 129249017

IUPAC(4S,5R)-5-[3-(3,3-difluoropyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(quinazolin-8-ylmethyl)-1,3-oxazolidine-3-carboxamide
SMILESC[C@H]1[C@@H](c2cc(N3CCC(F)(F)C3)cc(C(F)(F)F)c2)OC(=O)N1C(=O)NCc1cccc2cncnc12
InChIInChI=1S/C25H22F5N5O3/c1-14-21(17-7-18(25(28,29)30)9-19(8-17)34-6-5-24(26,27)12-34)38-23(37)35(14)22(36)32-11-16-4-2-3-15-10-31-13-33-20(15)16/h2-4,7-10,13-14,21H,5-6,11-12H2,1H3,(H,32,36)/t14-,21-/m0/s1
InChIKeyULFITYGYQXPMDX-QKKBWIMNSA-N
MW535.47 g/mol
LogP5.29
Rot. Bonds4

About (4S,5R)-5-[3-(3,3-difluoropyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(quinazolin-8-ylmethyl)-1,3-oxazolidine-3-carboxamide

(4S,5R)-5-[3-(3,3-difluoropyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(quinazolin-8-ylmethyl)-1,3-oxazolidine-3-carboxamide (PubChem CID 129249017) has the molecular formula C25H22F5N5O3 and a molecular weight of 535.47 g/mol. Its IUPAC name is (4S,5R)-5-[3-(3,3-difluoropyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(quinazolin-8-ylmethyl)-1,3-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(4S,5R)-5-[3-(3,3-difluoropyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(quinazolin-8-ylmethyl)-1,3-oxazolidine-3-carboxamide
PubChem CID129249017
Molecular FormulaC25H22F5N5O3
Molecular Weight535.47 g/mol
Exact Mass535.16
IUPAC Name(4S,5R)-5-[3-(3,3-difluoropyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(quinazolin-8-ylmethyl)-1,3-oxazolidine-3-carboxamide
SMILESC[C@H]1[C@@H](c2cc(N3CCC(F)(F)C3)cc(C(F)(F)F)c2)OC(=O)N1C(=O)NCc1cccc2cncnc12
InChIInChI=1S/C25H22F5N5O3/c1-14-21(17-7-18(25(28,29)30)9-19(8-17)34-6-5-24(26,27)12-34)38-23(37)35(14)22(36)32-11-16-4-2-3-15-10-31-13-33-20(15)16/h2-4,7-10,13-14,21H,5-6,11-12H2,1H3,(H,32,36)/t14-,21-/m0/s1
InChIKeyULFITYGYQXPMDX-QKKBWIMNSA-N
XLogP5.29
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.47
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3-(3,3-difluoropyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(quinazolin-8-ylmethyl)-1,3-oxazolidine-3-carboxamide?
The IUPAC name of (4S,5R)-5-[3-(3,3-difluoropyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(quinazolin-8-ylmethyl)-1,3-oxazolidine-3-carboxamide (CID 129249017) is (4S,5R)-5-[3-(3,3-difluoropyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(quinazolin-8-ylmethyl)-1,3-oxazolidine-3-carboxamide.
What is the SMILES notation for (4S,5R)-5-[3-(3,3-difluoropyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(quinazolin-8-ylmethyl)-1,3-oxazolidine-3-carboxamide?
The canonical SMILES for (4S,5R)-5-[3-(3,3-difluoropyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(quinazolin-8-ylmethyl)-1,3-oxazolidine-3-carboxamide is C[C@H]1[C@@H](c2cc(N3CCC(F)(F)C3)cc(C(F)(F)F)c2)OC(=O)N1C(=O)NCc1cccc2cncnc12.
What is the InChIKey of (4S,5R)-5-[3-(3,3-difluoropyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(quinazolin-8-ylmethyl)-1,3-oxazolidine-3-carboxamide?
The InChIKey is ULFITYGYQXPMDX-QKKBWIMNSA-N. The full InChI is InChI=1S/C25H22F5N5O3/c1-14-21(17-7-18(25(28,29)30)9-19(8-17)34-6-5-24(26,27)12-34)38-23(37)35(14)22(36)32-11-16-4-2-3-15-10-31-13-33-20(15)16/h2-4,7-10,13-14,21H,5-6,11-12H2,1H3,(H,32,36)/t14-,21-/m0/s1.
What are the key properties of (4S,5R)-5-[3-(3,3-difluoropyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(quinazolin-8-ylmethyl)-1,3-oxazolidine-3-carboxamide?
(4S,5R)-5-[3-(3,3-difluoropyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(quinazolin-8-ylmethyl)-1,3-oxazolidine-3-carboxamide has a molecular weight of 535.47 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[3-(3,3-difluoropyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-N-(quinazolin-8-ylmethyl)-1,3-oxazolidine-3-carboxamide is sourced from PubChem (CID 129249017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).