[(1R,3R,4S)-3-acetamido-4-[(3S)-2-oxo-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamic acid

C22H25F3N6O4 — CID 68567110

IUPAC[(1R,3R,4S)-3-acetamido-4-[(3S)-2-oxo-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamic acid
SMILESCC(=O)N[C@@H]1C[C@H](NC(=O)O)CC[C@@H]1N1CC[C@H](Nc2nc(C(F)(F)F)nc3ccccc23)C1=O
InChIInChI=1S/C22H25F3N6O4/c1-11(32)26-16-10-12(27-21(34)35)6-7-17(16)31-9-8-15(19(31)33)28-18-13-4-2-3-5-14(13)29-20(30-18)22(23,24)25/h2-5,12,15-17,27H,6-10H2,1H3,(H,26,32)(H,34,35)(H,28,29,30)/t12-,15+,16-,17+/m1/s1
InChIKeyQXIBJAKMSOAHGF-ZFVVBOAOSA-N
MW494.47 g/mol
LogP2.35
Rot. Bonds5

About [(1R,3R,4S)-3-acetamido-4-[(3S)-2-oxo-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamic acid

[(1R,3R,4S)-3-acetamido-4-[(3S)-2-oxo-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamic acid (PubChem CID 68567110) has the molecular formula C22H25F3N6O4 and a molecular weight of 494.47 g/mol. Its IUPAC name is [(1R,3R,4S)-3-acetamido-4-[(3S)-2-oxo-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(1R,3R,4S)-3-acetamido-4-[(3S)-2-oxo-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamic acid
PubChem CID68567110
Molecular FormulaC22H25F3N6O4
Molecular Weight494.47 g/mol
Exact Mass494.19
IUPAC Name[(1R,3R,4S)-3-acetamido-4-[(3S)-2-oxo-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamic acid
SMILESCC(=O)N[C@@H]1C[C@H](NC(=O)O)CC[C@@H]1N1CC[C@H](Nc2nc(C(F)(F)F)nc3ccccc23)C1=O
InChIInChI=1S/C22H25F3N6O4/c1-11(32)26-16-10-12(27-21(34)35)6-7-17(16)31-9-8-15(19(31)33)28-18-13-4-2-3-5-14(13)29-20(30-18)22(23,24)25/h2-5,12,15-17,27H,6-10H2,1H3,(H,26,32)(H,34,35)(H,28,29,30)/t12-,15+,16-,17+/m1/s1
InChIKeyQXIBJAKMSOAHGF-ZFVVBOAOSA-N
XLogP2.35
TPSA136.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.47
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4S)-3-acetamido-4-[(3S)-2-oxo-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamic acid?
The IUPAC name of [(1R,3R,4S)-3-acetamido-4-[(3S)-2-oxo-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamic acid (CID 68567110) is [(1R,3R,4S)-3-acetamido-4-[(3S)-2-oxo-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamic acid.
What is the SMILES notation for [(1R,3R,4S)-3-acetamido-4-[(3S)-2-oxo-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamic acid?
The canonical SMILES for [(1R,3R,4S)-3-acetamido-4-[(3S)-2-oxo-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamic acid is CC(=O)N[C@@H]1C[C@H](NC(=O)O)CC[C@@H]1N1CC[C@H](Nc2nc(C(F)(F)F)nc3ccccc23)C1=O.
What is the InChIKey of [(1R,3R,4S)-3-acetamido-4-[(3S)-2-oxo-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamic acid?
The InChIKey is QXIBJAKMSOAHGF-ZFVVBOAOSA-N. The full InChI is InChI=1S/C22H25F3N6O4/c1-11(32)26-16-10-12(27-21(34)35)6-7-17(16)31-9-8-15(19(31)33)28-18-13-4-2-3-5-14(13)29-20(30-18)22(23,24)25/h2-5,12,15-17,27H,6-10H2,1H3,(H,26,32)(H,34,35)(H,28,29,30)/t12-,15+,16-,17+/m1/s1.
What are the key properties of [(1R,3R,4S)-3-acetamido-4-[(3S)-2-oxo-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamic acid?
[(1R,3R,4S)-3-acetamido-4-[(3S)-2-oxo-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamic acid has a molecular weight of 494.47 g/mol, XLogP of 2.35, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4S)-3-acetamido-4-[(3S)-2-oxo-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]pyrrolidin-1-yl]cyclohexyl]carbamic acid is sourced from PubChem (CID 68567110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).