(3R)-4-[3-(2-fluorophenyl)azetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide

C25H27FN4O3 — CID 140657947

IUPAC(3R)-4-[3-(2-fluorophenyl)azetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide
SMILESCOc1ccc(C[C@@H](C(=O)N2CC(c3ccccc3F)C2)C(Cc2cnc[nH]2)C(N)=O)cc1
InChIInChI=1S/C25H27FN4O3/c1-33-19-8-6-16(7-9-19)10-22(21(24(27)31)11-18-12-28-15-29-18)25(32)30-13-17(14-30)20-4-2-3-5-23(20)26/h2-9,12,15,17,21-22H,10-11,13-14H2,1H3,(H2,27,31)(H,28,29)/t21?,22-/m1/s1
InChIKeyVVVZGUQSTBFOGP-FOIFJWKZSA-N
MW450.51 g/mol
LogP2.69
Rot. Bonds9

About (3R)-4-[3-(2-fluorophenyl)azetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide

(3R)-4-[3-(2-fluorophenyl)azetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide (PubChem CID 140657947) has the molecular formula C25H27FN4O3 and a molecular weight of 450.51 g/mol. Its IUPAC name is (3R)-4-[3-(2-fluorophenyl)azetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide.

Molecular Properties

Compound Name(3R)-4-[3-(2-fluorophenyl)azetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide
PubChem CID140657947
Molecular FormulaC25H27FN4O3
Molecular Weight450.51 g/mol
Exact Mass450.21
IUPAC Name(3R)-4-[3-(2-fluorophenyl)azetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide
SMILESCOc1ccc(C[C@@H](C(=O)N2CC(c3ccccc3F)C2)C(Cc2cnc[nH]2)C(N)=O)cc1
InChIInChI=1S/C25H27FN4O3/c1-33-19-8-6-16(7-9-19)10-22(21(24(27)31)11-18-12-28-15-29-18)25(32)30-13-17(14-30)20-4-2-3-5-23(20)26/h2-9,12,15,17,21-22H,10-11,13-14H2,1H3,(H2,27,31)(H,28,29)/t21?,22-/m1/s1
InChIKeyVVVZGUQSTBFOGP-FOIFJWKZSA-N
XLogP2.69
TPSA101.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[3-(2-fluorophenyl)azetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide?
The IUPAC name of (3R)-4-[3-(2-fluorophenyl)azetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide (CID 140657947) is (3R)-4-[3-(2-fluorophenyl)azetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide.
What is the SMILES notation for (3R)-4-[3-(2-fluorophenyl)azetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide?
The canonical SMILES for (3R)-4-[3-(2-fluorophenyl)azetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide is COc1ccc(C[C@@H](C(=O)N2CC(c3ccccc3F)C2)C(Cc2cnc[nH]2)C(N)=O)cc1.
What is the InChIKey of (3R)-4-[3-(2-fluorophenyl)azetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide?
The InChIKey is VVVZGUQSTBFOGP-FOIFJWKZSA-N. The full InChI is InChI=1S/C25H27FN4O3/c1-33-19-8-6-16(7-9-19)10-22(21(24(27)31)11-18-12-28-15-29-18)25(32)30-13-17(14-30)20-4-2-3-5-23(20)26/h2-9,12,15,17,21-22H,10-11,13-14H2,1H3,(H2,27,31)(H,28,29)/t21?,22-/m1/s1.
What are the key properties of (3R)-4-[3-(2-fluorophenyl)azetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide?
(3R)-4-[3-(2-fluorophenyl)azetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide has a molecular weight of 450.51 g/mol, XLogP of 2.69, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[3-(2-fluorophenyl)azetidin-1-yl]-2-(1H-imidazol-5-ylmethyl)-3-[(4-methoxyphenyl)methyl]-4-oxobutanamide is sourced from PubChem (CID 140657947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).