(3S)-1-[4-(2,5-difluorophenyl)-2-(6-methylcyclohexa-2,4-dien-1-yl)-2,5-dihydropyrrol-1-yl]-2-imino-3-methylpentan-1-one

C23H26F2N2O — CID 147365949

IUPAC(3S)-1-[4-(2,5-difluorophenyl)-2-(6-methylcyclohexa-2,4-dien-1-yl)-2,5-dihydropyrrol-1-yl]-2-imino-3-methylpentan-1-one
SMILES[H]/N=C(/C(=O)N1CC(c2cc(F)ccc2F)=CC1C1C=CC=CC1C)[C@@H](C)CC
InChIInChI=1S/C23H26F2N2O/c1-4-14(2)22(26)23(28)27-13-16(19-12-17(24)9-10-20(19)25)11-21(27)18-8-6-5-7-15(18)3/h5-12,14-15,18,21,26H,4,13H2,1-3H3/b26-22+/t14-,15?,18?,21?/m0/s1
InChIKeyDIDXCHBINSWFPO-SHUZOXCMSA-N
MW384.47 g/mol
LogP5.00
Rot. Bonds5

About (3S)-1-[4-(2,5-difluorophenyl)-2-(6-methylcyclohexa-2,4-dien-1-yl)-2,5-dihydropyrrol-1-yl]-2-imino-3-methylpentan-1-one

(3S)-1-[4-(2,5-difluorophenyl)-2-(6-methylcyclohexa-2,4-dien-1-yl)-2,5-dihydropyrrol-1-yl]-2-imino-3-methylpentan-1-one (PubChem CID 147365949) has the molecular formula C23H26F2N2O and a molecular weight of 384.47 g/mol. Its IUPAC name is (3S)-1-[4-(2,5-difluorophenyl)-2-(6-methylcyclohexa-2,4-dien-1-yl)-2,5-dihydropyrrol-1-yl]-2-imino-3-methylpentan-1-one.

Molecular Properties

Compound Name(3S)-1-[4-(2,5-difluorophenyl)-2-(6-methylcyclohexa-2,4-dien-1-yl)-2,5-dihydropyrrol-1-yl]-2-imino-3-methylpentan-1-one
PubChem CID147365949
Molecular FormulaC23H26F2N2O
Molecular Weight384.47 g/mol
Exact Mass384.20
IUPAC Name(3S)-1-[4-(2,5-difluorophenyl)-2-(6-methylcyclohexa-2,4-dien-1-yl)-2,5-dihydropyrrol-1-yl]-2-imino-3-methylpentan-1-one
SMILES[H]/N=C(/C(=O)N1CC(c2cc(F)ccc2F)=CC1C1C=CC=CC1C)[C@@H](C)CC
InChIInChI=1S/C23H26F2N2O/c1-4-14(2)22(26)23(28)27-13-16(19-12-17(24)9-10-20(19)25)11-21(27)18-8-6-5-7-15(18)3/h5-12,14-15,18,21,26H,4,13H2,1-3H3/b26-22+/t14-,15?,18?,21?/m0/s1
InChIKeyDIDXCHBINSWFPO-SHUZOXCMSA-N
XLogP5.00
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.47
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(2,5-difluorophenyl)-2-(6-methylcyclohexa-2,4-dien-1-yl)-2,5-dihydropyrrol-1-yl]-2-imino-3-methylpentan-1-one?
The IUPAC name of (3S)-1-[4-(2,5-difluorophenyl)-2-(6-methylcyclohexa-2,4-dien-1-yl)-2,5-dihydropyrrol-1-yl]-2-imino-3-methylpentan-1-one (CID 147365949) is (3S)-1-[4-(2,5-difluorophenyl)-2-(6-methylcyclohexa-2,4-dien-1-yl)-2,5-dihydropyrrol-1-yl]-2-imino-3-methylpentan-1-one.
What is the SMILES notation for (3S)-1-[4-(2,5-difluorophenyl)-2-(6-methylcyclohexa-2,4-dien-1-yl)-2,5-dihydropyrrol-1-yl]-2-imino-3-methylpentan-1-one?
The canonical SMILES for (3S)-1-[4-(2,5-difluorophenyl)-2-(6-methylcyclohexa-2,4-dien-1-yl)-2,5-dihydropyrrol-1-yl]-2-imino-3-methylpentan-1-one is [H]/N=C(/C(=O)N1CC(c2cc(F)ccc2F)=CC1C1C=CC=CC1C)[C@@H](C)CC.
What is the InChIKey of (3S)-1-[4-(2,5-difluorophenyl)-2-(6-methylcyclohexa-2,4-dien-1-yl)-2,5-dihydropyrrol-1-yl]-2-imino-3-methylpentan-1-one?
The InChIKey is DIDXCHBINSWFPO-SHUZOXCMSA-N. The full InChI is InChI=1S/C23H26F2N2O/c1-4-14(2)22(26)23(28)27-13-16(19-12-17(24)9-10-20(19)25)11-21(27)18-8-6-5-7-15(18)3/h5-12,14-15,18,21,26H,4,13H2,1-3H3/b26-22+/t14-,15?,18?,21?/m0/s1.
What are the key properties of (3S)-1-[4-(2,5-difluorophenyl)-2-(6-methylcyclohexa-2,4-dien-1-yl)-2,5-dihydropyrrol-1-yl]-2-imino-3-methylpentan-1-one?
(3S)-1-[4-(2,5-difluorophenyl)-2-(6-methylcyclohexa-2,4-dien-1-yl)-2,5-dihydropyrrol-1-yl]-2-imino-3-methylpentan-1-one has a molecular weight of 384.47 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(2,5-difluorophenyl)-2-(6-methylcyclohexa-2,4-dien-1-yl)-2,5-dihydropyrrol-1-yl]-2-imino-3-methylpentan-1-one is sourced from PubChem (CID 147365949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).