N-[(1S)-1-(3-cyanophenyl)-2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-N-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetamide

C23H23FN4O3 — CID 71730654

IUPACN-[(1S)-1-(3-cyanophenyl)-2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-N-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetamide
SMILESCN(C(=O)Cc1ccc2oc(=O)[nH]c2c1)[C@H](CN1CC[C@H](F)C1)c1cccc(C#N)c1
InChIInChI=1S/C23H23FN4O3/c1-27(22(29)11-15-5-6-21-19(10-15)26-23(30)31-21)20(14-28-8-7-18(24)13-28)17-4-2-3-16(9-17)12-25/h2-6,9-10,18,20H,7-8,11,13-14H2,1H3,(H,26,30)/t18-,20+/m0/s1
InChIKeySMOYQOHXINSXNZ-AZUAARDMSA-N
MW422.46 g/mol
LogP2.78
Rot. Bonds6

About N-[(1S)-1-(3-cyanophenyl)-2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-N-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetamide

N-[(1S)-1-(3-cyanophenyl)-2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-N-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetamide (PubChem CID 71730654) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is N-[(1S)-1-(3-cyanophenyl)-2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-N-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-cyanophenyl)-2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-N-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetamide
PubChem CID71730654
Molecular FormulaC23H23FN4O3
Molecular Weight422.46 g/mol
Exact Mass422.18
IUPAC NameN-[(1S)-1-(3-cyanophenyl)-2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-N-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetamide
SMILESCN(C(=O)Cc1ccc2oc(=O)[nH]c2c1)[C@H](CN1CC[C@H](F)C1)c1cccc(C#N)c1
InChIInChI=1S/C23H23FN4O3/c1-27(22(29)11-15-5-6-21-19(10-15)26-23(30)31-21)20(14-28-8-7-18(24)13-28)17-4-2-3-16(9-17)12-25/h2-6,9-10,18,20H,7-8,11,13-14H2,1H3,(H,26,30)/t18-,20+/m0/s1
InChIKeySMOYQOHXINSXNZ-AZUAARDMSA-N
XLogP2.78
TPSA93.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-cyanophenyl)-2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-N-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetamide?
The IUPAC name of N-[(1S)-1-(3-cyanophenyl)-2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-N-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetamide (CID 71730654) is N-[(1S)-1-(3-cyanophenyl)-2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-N-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-(3-cyanophenyl)-2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-N-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetamide?
The canonical SMILES for N-[(1S)-1-(3-cyanophenyl)-2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-N-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetamide is CN(C(=O)Cc1ccc2oc(=O)[nH]c2c1)[C@H](CN1CC[C@H](F)C1)c1cccc(C#N)c1.
What is the InChIKey of N-[(1S)-1-(3-cyanophenyl)-2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-N-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetamide?
The InChIKey is SMOYQOHXINSXNZ-AZUAARDMSA-N. The full InChI is InChI=1S/C23H23FN4O3/c1-27(22(29)11-15-5-6-21-19(10-15)26-23(30)31-21)20(14-28-8-7-18(24)13-28)17-4-2-3-16(9-17)12-25/h2-6,9-10,18,20H,7-8,11,13-14H2,1H3,(H,26,30)/t18-,20+/m0/s1.
What are the key properties of N-[(1S)-1-(3-cyanophenyl)-2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-N-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetamide?
N-[(1S)-1-(3-cyanophenyl)-2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-N-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetamide has a molecular weight of 422.46 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-cyanophenyl)-2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]-N-methyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetamide is sourced from PubChem (CID 71730654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).