(2S)-2-amino-1-[(2S)-4-(5-chloro-2-fluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-3,3-dimethylbutan-1-one

C22H24ClFN2O2 — CID 59656623

IUPAC(2S)-2-amino-1-[(2S)-4-(5-chloro-2-fluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)[C@H](N)C(=O)N1CC(c2cc(Cl)ccc2F)=C[C@H]1c1cccc(O)c1
InChIInChI=1S/C22H24ClFN2O2/c1-22(2,3)20(25)21(28)26-12-14(17-11-15(23)7-8-18(17)24)10-19(26)13-5-4-6-16(27)9-13/h4-11,19-20,27H,12,25H2,1-3H3/t19-,20+/m0/s1
InChIKeyUPSABYHZUOQMJV-VQTJNVASSA-N
MW402.90 g/mol
LogP4.53
Rot. Bonds3

About (2S)-2-amino-1-[(2S)-4-(5-chloro-2-fluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-3,3-dimethylbutan-1-one

(2S)-2-amino-1-[(2S)-4-(5-chloro-2-fluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 59656623) has the molecular formula C22H24ClFN2O2 and a molecular weight of 402.90 g/mol. Its IUPAC name is (2S)-2-amino-1-[(2S)-4-(5-chloro-2-fluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[(2S)-4-(5-chloro-2-fluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-3,3-dimethylbutan-1-one
PubChem CID59656623
Molecular FormulaC22H24ClFN2O2
Molecular Weight402.90 g/mol
Exact Mass402.15
IUPAC Name(2S)-2-amino-1-[(2S)-4-(5-chloro-2-fluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)[C@H](N)C(=O)N1CC(c2cc(Cl)ccc2F)=C[C@H]1c1cccc(O)c1
InChIInChI=1S/C22H24ClFN2O2/c1-22(2,3)20(25)21(28)26-12-14(17-11-15(23)7-8-18(17)24)10-19(26)13-5-4-6-16(27)9-13/h4-11,19-20,27H,12,25H2,1-3H3/t19-,20+/m0/s1
InChIKeyUPSABYHZUOQMJV-VQTJNVASSA-N
XLogP4.53
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(2S)-4-(5-chloro-2-fluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[(2S)-4-(5-chloro-2-fluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-3,3-dimethylbutan-1-one (CID 59656623) is (2S)-2-amino-1-[(2S)-4-(5-chloro-2-fluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[(2S)-4-(5-chloro-2-fluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[(2S)-4-(5-chloro-2-fluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-3,3-dimethylbutan-1-one is CC(C)(C)[C@H](N)C(=O)N1CC(c2cc(Cl)ccc2F)=C[C@H]1c1cccc(O)c1.
What is the InChIKey of (2S)-2-amino-1-[(2S)-4-(5-chloro-2-fluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is UPSABYHZUOQMJV-VQTJNVASSA-N. The full InChI is InChI=1S/C22H24ClFN2O2/c1-22(2,3)20(25)21(28)26-12-14(17-11-15(23)7-8-18(17)24)10-19(26)13-5-4-6-16(27)9-13/h4-11,19-20,27H,12,25H2,1-3H3/t19-,20+/m0/s1.
What are the key properties of (2S)-2-amino-1-[(2S)-4-(5-chloro-2-fluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-3,3-dimethylbutan-1-one?
(2S)-2-amino-1-[(2S)-4-(5-chloro-2-fluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 402.90 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(2S)-4-(5-chloro-2-fluorophenyl)-2-(3-hydroxyphenyl)-2,5-dihydropyrrol-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 59656623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).