(3S)-3-amino-N-[bis(4-fluorophenyl)methyl]-4-(1,3-dihydroisoindol-2-yl)-4-oxobutanamide

C25H23F2N3O2 — CID 56664962

IUPAC(3S)-3-amino-N-[bis(4-fluorophenyl)methyl]-4-(1,3-dihydroisoindol-2-yl)-4-oxobutanamide
SMILESN[C@@H](CC(=O)NC(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C25H23F2N3O2/c26-20-9-5-16(6-10-20)24(17-7-11-21(27)12-8-17)29-23(31)13-22(28)25(32)30-14-18-3-1-2-4-19(18)15-30/h1-12,22,24H,13-15,28H2,(H,29,31)/t22-/m0/s1
InChIKeyOCFIETKRCBAPLO-QFIPXVFZSA-N
MW435.47 g/mol
LogP3.43
Rot. Bonds6

About (3S)-3-amino-N-[bis(4-fluorophenyl)methyl]-4-(1,3-dihydroisoindol-2-yl)-4-oxobutanamide

(3S)-3-amino-N-[bis(4-fluorophenyl)methyl]-4-(1,3-dihydroisoindol-2-yl)-4-oxobutanamide (PubChem CID 56664962) has the molecular formula C25H23F2N3O2 and a molecular weight of 435.47 g/mol. Its IUPAC name is (3S)-3-amino-N-[bis(4-fluorophenyl)methyl]-4-(1,3-dihydroisoindol-2-yl)-4-oxobutanamide.

Molecular Properties

Compound Name(3S)-3-amino-N-[bis(4-fluorophenyl)methyl]-4-(1,3-dihydroisoindol-2-yl)-4-oxobutanamide
PubChem CID56664962
Molecular FormulaC25H23F2N3O2
Molecular Weight435.47 g/mol
Exact Mass435.18
IUPAC Name(3S)-3-amino-N-[bis(4-fluorophenyl)methyl]-4-(1,3-dihydroisoindol-2-yl)-4-oxobutanamide
SMILESN[C@@H](CC(=O)NC(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C25H23F2N3O2/c26-20-9-5-16(6-10-20)24(17-7-11-21(27)12-8-17)29-23(31)13-22(28)25(32)30-14-18-3-1-2-4-19(18)15-30/h1-12,22,24H,13-15,28H2,(H,29,31)/t22-/m0/s1
InChIKeyOCFIETKRCBAPLO-QFIPXVFZSA-N
XLogP3.43
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-N-[bis(4-fluorophenyl)methyl]-4-(1,3-dihydroisoindol-2-yl)-4-oxobutanamide?
The IUPAC name of (3S)-3-amino-N-[bis(4-fluorophenyl)methyl]-4-(1,3-dihydroisoindol-2-yl)-4-oxobutanamide (CID 56664962) is (3S)-3-amino-N-[bis(4-fluorophenyl)methyl]-4-(1,3-dihydroisoindol-2-yl)-4-oxobutanamide.
What is the SMILES notation for (3S)-3-amino-N-[bis(4-fluorophenyl)methyl]-4-(1,3-dihydroisoindol-2-yl)-4-oxobutanamide?
The canonical SMILES for (3S)-3-amino-N-[bis(4-fluorophenyl)methyl]-4-(1,3-dihydroisoindol-2-yl)-4-oxobutanamide is N[C@@H](CC(=O)NC(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)N1Cc2ccccc2C1.
What is the InChIKey of (3S)-3-amino-N-[bis(4-fluorophenyl)methyl]-4-(1,3-dihydroisoindol-2-yl)-4-oxobutanamide?
The InChIKey is OCFIETKRCBAPLO-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H23F2N3O2/c26-20-9-5-16(6-10-20)24(17-7-11-21(27)12-8-17)29-23(31)13-22(28)25(32)30-14-18-3-1-2-4-19(18)15-30/h1-12,22,24H,13-15,28H2,(H,29,31)/t22-/m0/s1.
What are the key properties of (3S)-3-amino-N-[bis(4-fluorophenyl)methyl]-4-(1,3-dihydroisoindol-2-yl)-4-oxobutanamide?
(3S)-3-amino-N-[bis(4-fluorophenyl)methyl]-4-(1,3-dihydroisoindol-2-yl)-4-oxobutanamide has a molecular weight of 435.47 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-N-[bis(4-fluorophenyl)methyl]-4-(1,3-dihydroisoindol-2-yl)-4-oxobutanamide is sourced from PubChem (CID 56664962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).