2-[1-[(3R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2-quinazolin-2-ylcyclopropyl]acetamide

C24H22F4N4O — CID 164822124

IUPAC2-[1-[(3R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2-quinazolin-2-ylcyclopropyl]acetamide
SMILESNC(=O)CC1([C@H]2CCN(c3ccc(F)c(C(F)(F)F)c3)C2)CC1c1ncc2ccccc2n1
InChIInChI=1S/C24H22F4N4O/c25-19-6-5-16(9-17(19)24(26,27)28)32-8-7-15(13-32)23(11-21(29)33)10-18(23)22-30-12-14-3-1-2-4-20(14)31-22/h1-6,9,12,15,18H,7-8,10-11,13H2,(H2,29,33)/t15-,18?,23?/m0/s1
InChIKeyLSTQXUUZGYXYRE-AQPJMAJASA-N
MW458.46 g/mol
LogP4.66
Rot. Bonds5

About 2-[1-[(3R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2-quinazolin-2-ylcyclopropyl]acetamide

2-[1-[(3R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2-quinazolin-2-ylcyclopropyl]acetamide (PubChem CID 164822124) has the molecular formula C24H22F4N4O and a molecular weight of 458.46 g/mol. Its IUPAC name is 2-[1-[(3R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2-quinazolin-2-ylcyclopropyl]acetamide.

Molecular Properties

Compound Name2-[1-[(3R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2-quinazolin-2-ylcyclopropyl]acetamide
PubChem CID164822124
Molecular FormulaC24H22F4N4O
Molecular Weight458.46 g/mol
Exact Mass458.17
IUPAC Name2-[1-[(3R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2-quinazolin-2-ylcyclopropyl]acetamide
SMILESNC(=O)CC1([C@H]2CCN(c3ccc(F)c(C(F)(F)F)c3)C2)CC1c1ncc2ccccc2n1
InChIInChI=1S/C24H22F4N4O/c25-19-6-5-16(9-17(19)24(26,27)28)32-8-7-15(13-32)23(11-21(29)33)10-18(23)22-30-12-14-3-1-2-4-20(14)31-22/h1-6,9,12,15,18H,7-8,10-11,13H2,(H2,29,33)/t15-,18?,23?/m0/s1
InChIKeyLSTQXUUZGYXYRE-AQPJMAJASA-N
XLogP4.66
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2-quinazolin-2-ylcyclopropyl]acetamide?
The IUPAC name of 2-[1-[(3R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2-quinazolin-2-ylcyclopropyl]acetamide (CID 164822124) is 2-[1-[(3R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2-quinazolin-2-ylcyclopropyl]acetamide.
What is the SMILES notation for 2-[1-[(3R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2-quinazolin-2-ylcyclopropyl]acetamide?
The canonical SMILES for 2-[1-[(3R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2-quinazolin-2-ylcyclopropyl]acetamide is NC(=O)CC1([C@H]2CCN(c3ccc(F)c(C(F)(F)F)c3)C2)CC1c1ncc2ccccc2n1.
What is the InChIKey of 2-[1-[(3R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2-quinazolin-2-ylcyclopropyl]acetamide?
The InChIKey is LSTQXUUZGYXYRE-AQPJMAJASA-N. The full InChI is InChI=1S/C24H22F4N4O/c25-19-6-5-16(9-17(19)24(26,27)28)32-8-7-15(13-32)23(11-21(29)33)10-18(23)22-30-12-14-3-1-2-4-20(14)31-22/h1-6,9,12,15,18H,7-8,10-11,13H2,(H2,29,33)/t15-,18?,23?/m0/s1.
What are the key properties of 2-[1-[(3R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2-quinazolin-2-ylcyclopropyl]acetamide?
2-[1-[(3R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2-quinazolin-2-ylcyclopropyl]acetamide has a molecular weight of 458.46 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2-quinazolin-2-ylcyclopropyl]acetamide is sourced from PubChem (CID 164822124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).