[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]phenyl]carbamic acid

C33H28ClF3N6O6 — CID 155045164

IUPAC[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]phenyl]carbamic acid
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(C[C@H](NC(=O)c2ccc(NC(=O)O)cc2)C(=O)N2CC[C@@]3(C2)OC(=O)Nc2ccc(Cl)cc23)cc1
InChIInChI=1S/C33H28ClF3N6O6/c1-42-26(16-27(41-42)33(35,36)37)19-4-2-18(3-5-19)14-25(39-28(44)20-6-9-22(10-7-20)38-30(46)47)29(45)43-13-12-32(17-43)23-15-21(34)8-11-24(23)40-31(48)49-32/h2-11,15-16,25,38H,12-14,17H2,1H3,(H,39,44)(H,40,48)(H,46,47)/t25-,32-/m0/s1
InChIKeyLNGCYLGJMASQOZ-UKJJDJLKSA-N
MW697.07 g/mol
LogP5.88
Rot. Bonds7

About [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]phenyl]carbamic acid

[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]phenyl]carbamic acid (PubChem CID 155045164) has the molecular formula C33H28ClF3N6O6 and a molecular weight of 697.07 g/mol. Its IUPAC name is [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]phenyl]carbamic acid
PubChem CID155045164
Molecular FormulaC33H28ClF3N6O6
Molecular Weight697.07 g/mol
Exact Mass696.17
IUPAC Name[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]phenyl]carbamic acid
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(C[C@H](NC(=O)c2ccc(NC(=O)O)cc2)C(=O)N2CC[C@@]3(C2)OC(=O)Nc2ccc(Cl)cc23)cc1
InChIInChI=1S/C33H28ClF3N6O6/c1-42-26(16-27(41-42)33(35,36)37)19-4-2-18(3-5-19)14-25(39-28(44)20-6-9-22(10-7-20)38-30(46)47)29(45)43-13-12-32(17-43)23-15-21(34)8-11-24(23)40-31(48)49-32/h2-11,15-16,25,38H,12-14,17H2,1H3,(H,39,44)(H,40,48)(H,46,47)/t25-,32-/m0/s1
InChIKeyLNGCYLGJMASQOZ-UKJJDJLKSA-N
XLogP5.88
TPSA154.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.07
LogP ≤ 55.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]phenyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]phenyl]carbamic acid?
The IUPAC name of [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]phenyl]carbamic acid (CID 155045164) is [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]phenyl]carbamic acid.
What is the SMILES notation for [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]phenyl]carbamic acid?
The canonical SMILES for [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]phenyl]carbamic acid is Cn1nc(C(F)(F)F)cc1-c1ccc(C[C@H](NC(=O)c2ccc(NC(=O)O)cc2)C(=O)N2CC[C@@]3(C2)OC(=O)Nc2ccc(Cl)cc23)cc1.
What is the InChIKey of [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]phenyl]carbamic acid?
The InChIKey is LNGCYLGJMASQOZ-UKJJDJLKSA-N. The full InChI is InChI=1S/C33H28ClF3N6O6/c1-42-26(16-27(41-42)33(35,36)37)19-4-2-18(3-5-19)14-25(39-28(44)20-6-9-22(10-7-20)38-30(46)47)29(45)43-13-12-32(17-43)23-15-21(34)8-11-24(23)40-31(48)49-32/h2-11,15-16,25,38H,12-14,17H2,1H3,(H,39,44)(H,40,48)(H,46,47)/t25-,32-/m0/s1.
What are the key properties of [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]phenyl]carbamic acid?
[4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]phenyl]carbamic acid has a molecular weight of 697.07 g/mol, XLogP of 5.88, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-1-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]-3-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1-oxopropan-2-yl]carbamoyl]phenyl]carbamic acid is sourced from PubChem (CID 155045164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).