N-[(1R,2S,5R)-2-[(3S)-3-[[1-hydroxy-6-(trifluoromethyl)quinazolin-1-ium-4-yl]amino]-2-oxopyrrolidin-1-yl]-5-(propan-2-ylamino)cyclohexyl]acetamide

C24H32F3N6O3+ — CID 59218282

IUPACN-[(1R,2S,5R)-2-[(3S)-3-[[1-hydroxy-6-(trifluoromethyl)quinazolin-1-ium-4-yl]amino]-2-oxopyrrolidin-1-yl]-5-(propan-2-ylamino)cyclohexyl]acetamide
SMILESCC(=O)N[C@@H]1C[C@H](NC(C)C)CC[C@@H]1N1CC[C@H](Nc2nc[n+](O)c3ccc(C(F)(F)F)cc23)C1=O
InChIInChI=1S/C24H31F3N6O3/c1-13(2)29-16-5-7-21(19(11-16)30-14(3)34)32-9-8-18(23(32)35)31-22-17-10-15(24(25,26)27)4-6-20(17)33(36)12-28-22/h4,6,10,12-13,16,18-19,21,29,36H,5,7-9,11H2,1-3H3,(H,30,34)/p+1/t16-,18+,19-,21+/m1/s1
InChIKeyCKNSXFXSOALXBL-LYSIVYOWSA-O
MW509.55 g/mol
LogP2.21
Rot. Bonds6

About N-[(1R,2S,5R)-2-[(3S)-3-[[1-hydroxy-6-(trifluoromethyl)quinazolin-1-ium-4-yl]amino]-2-oxopyrrolidin-1-yl]-5-(propan-2-ylamino)cyclohexyl]acetamide

N-[(1R,2S,5R)-2-[(3S)-3-[[1-hydroxy-6-(trifluoromethyl)quinazolin-1-ium-4-yl]amino]-2-oxopyrrolidin-1-yl]-5-(propan-2-ylamino)cyclohexyl]acetamide (PubChem CID 59218282) has the molecular formula C24H32F3N6O3+ and a molecular weight of 509.55 g/mol. Its IUPAC name is N-[(1R,2S,5R)-2-[(3S)-3-[[1-hydroxy-6-(trifluoromethyl)quinazolin-1-ium-4-yl]amino]-2-oxopyrrolidin-1-yl]-5-(propan-2-ylamino)cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[(1R,2S,5R)-2-[(3S)-3-[[1-hydroxy-6-(trifluoromethyl)quinazolin-1-ium-4-yl]amino]-2-oxopyrrolidin-1-yl]-5-(propan-2-ylamino)cyclohexyl]acetamide
PubChem CID59218282
Molecular FormulaC24H32F3N6O3+
Molecular Weight509.55 g/mol
Exact Mass509.25
IUPAC NameN-[(1R,2S,5R)-2-[(3S)-3-[[1-hydroxy-6-(trifluoromethyl)quinazolin-1-ium-4-yl]amino]-2-oxopyrrolidin-1-yl]-5-(propan-2-ylamino)cyclohexyl]acetamide
SMILESCC(=O)N[C@@H]1C[C@H](NC(C)C)CC[C@@H]1N1CC[C@H](Nc2nc[n+](O)c3ccc(C(F)(F)F)cc23)C1=O
InChIInChI=1S/C24H31F3N6O3/c1-13(2)29-16-5-7-21(19(11-16)30-14(3)34)32-9-8-18(23(32)35)31-22-17-10-15(24(25,26)27)4-6-20(17)33(36)12-28-22/h4,6,10,12-13,16,18-19,21,29,36H,5,7-9,11H2,1-3H3,(H,30,34)/p+1/t16-,18+,19-,21+/m1/s1
InChIKeyCKNSXFXSOALXBL-LYSIVYOWSA-O
XLogP2.21
TPSA110.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.55
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,5R)-2-[(3S)-3-[[1-hydroxy-6-(trifluoromethyl)quinazolin-1-ium-4-yl]amino]-2-oxopyrrolidin-1-yl]-5-(propan-2-ylamino)cyclohexyl]acetamide?
The IUPAC name of N-[(1R,2S,5R)-2-[(3S)-3-[[1-hydroxy-6-(trifluoromethyl)quinazolin-1-ium-4-yl]amino]-2-oxopyrrolidin-1-yl]-5-(propan-2-ylamino)cyclohexyl]acetamide (CID 59218282) is N-[(1R,2S,5R)-2-[(3S)-3-[[1-hydroxy-6-(trifluoromethyl)quinazolin-1-ium-4-yl]amino]-2-oxopyrrolidin-1-yl]-5-(propan-2-ylamino)cyclohexyl]acetamide.
What is the SMILES notation for N-[(1R,2S,5R)-2-[(3S)-3-[[1-hydroxy-6-(trifluoromethyl)quinazolin-1-ium-4-yl]amino]-2-oxopyrrolidin-1-yl]-5-(propan-2-ylamino)cyclohexyl]acetamide?
The canonical SMILES for N-[(1R,2S,5R)-2-[(3S)-3-[[1-hydroxy-6-(trifluoromethyl)quinazolin-1-ium-4-yl]amino]-2-oxopyrrolidin-1-yl]-5-(propan-2-ylamino)cyclohexyl]acetamide is CC(=O)N[C@@H]1C[C@H](NC(C)C)CC[C@@H]1N1CC[C@H](Nc2nc[n+](O)c3ccc(C(F)(F)F)cc23)C1=O.
What is the InChIKey of N-[(1R,2S,5R)-2-[(3S)-3-[[1-hydroxy-6-(trifluoromethyl)quinazolin-1-ium-4-yl]amino]-2-oxopyrrolidin-1-yl]-5-(propan-2-ylamino)cyclohexyl]acetamide?
The InChIKey is CKNSXFXSOALXBL-LYSIVYOWSA-O. The full InChI is InChI=1S/C24H31F3N6O3/c1-13(2)29-16-5-7-21(19(11-16)30-14(3)34)32-9-8-18(23(32)35)31-22-17-10-15(24(25,26)27)4-6-20(17)33(36)12-28-22/h4,6,10,12-13,16,18-19,21,29,36H,5,7-9,11H2,1-3H3,(H,30,34)/p+1/t16-,18+,19-,21+/m1/s1.
What are the key properties of N-[(1R,2S,5R)-2-[(3S)-3-[[1-hydroxy-6-(trifluoromethyl)quinazolin-1-ium-4-yl]amino]-2-oxopyrrolidin-1-yl]-5-(propan-2-ylamino)cyclohexyl]acetamide?
N-[(1R,2S,5R)-2-[(3S)-3-[[1-hydroxy-6-(trifluoromethyl)quinazolin-1-ium-4-yl]amino]-2-oxopyrrolidin-1-yl]-5-(propan-2-ylamino)cyclohexyl]acetamide has a molecular weight of 509.55 g/mol, XLogP of 2.21, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,5R)-2-[(3S)-3-[[1-hydroxy-6-(trifluoromethyl)quinazolin-1-ium-4-yl]amino]-2-oxopyrrolidin-1-yl]-5-(propan-2-ylamino)cyclohexyl]acetamide is sourced from PubChem (CID 59218282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).