(3S)-N-[3-(4-tert-butyl-3-fluorophenyl)-1-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxopropyl]-5-oxopyrrolidine-3-carboxamide

C27H33FN2O4 — CID 160832405

IUPAC(3S)-N-[3-(4-tert-butyl-3-fluorophenyl)-1-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxopropyl]-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)(C)c1ccc(CC(=O)C(NC(=O)[C@@H]2CNC(=O)C2)c2ccc(C(C)(C)O)cc2)cc1F
InChIInChI=1S/C27H33FN2O4/c1-26(2,3)20-11-6-16(12-21(20)28)13-22(31)24(30-25(33)18-14-23(32)29-15-18)17-7-9-19(10-8-17)27(4,5)34/h6-12,18,24,34H,13-15H2,1-5H3,(H,29,32)(H,30,33)/t18-,24?/m0/s1
InChIKeySGYUQSRAPJXZJC-VEXWJQHLSA-N
MW468.57 g/mol
LogP3.46
Rot. Bonds7

About (3S)-N-[3-(4-tert-butyl-3-fluorophenyl)-1-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxopropyl]-5-oxopyrrolidine-3-carboxamide

(3S)-N-[3-(4-tert-butyl-3-fluorophenyl)-1-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxopropyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 160832405) has the molecular formula C27H33FN2O4 and a molecular weight of 468.57 g/mol. Its IUPAC name is (3S)-N-[3-(4-tert-butyl-3-fluorophenyl)-1-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxopropyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-(4-tert-butyl-3-fluorophenyl)-1-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxopropyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID160832405
Molecular FormulaC27H33FN2O4
Molecular Weight468.57 g/mol
Exact Mass468.24
IUPAC Name(3S)-N-[3-(4-tert-butyl-3-fluorophenyl)-1-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxopropyl]-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)(C)c1ccc(CC(=O)C(NC(=O)[C@@H]2CNC(=O)C2)c2ccc(C(C)(C)O)cc2)cc1F
InChIInChI=1S/C27H33FN2O4/c1-26(2,3)20-11-6-16(12-21(20)28)13-22(31)24(30-25(33)18-14-23(32)29-15-18)17-7-9-19(10-8-17)27(4,5)34/h6-12,18,24,34H,13-15H2,1-5H3,(H,29,32)(H,30,33)/t18-,24?/m0/s1
InChIKeySGYUQSRAPJXZJC-VEXWJQHLSA-N
XLogP3.46
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-(4-tert-butyl-3-fluorophenyl)-1-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxopropyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[3-(4-tert-butyl-3-fluorophenyl)-1-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxopropyl]-5-oxopyrrolidine-3-carboxamide (CID 160832405) is (3S)-N-[3-(4-tert-butyl-3-fluorophenyl)-1-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxopropyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[3-(4-tert-butyl-3-fluorophenyl)-1-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxopropyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[3-(4-tert-butyl-3-fluorophenyl)-1-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxopropyl]-5-oxopyrrolidine-3-carboxamide is CC(C)(C)c1ccc(CC(=O)C(NC(=O)[C@@H]2CNC(=O)C2)c2ccc(C(C)(C)O)cc2)cc1F.
What is the InChIKey of (3S)-N-[3-(4-tert-butyl-3-fluorophenyl)-1-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxopropyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is SGYUQSRAPJXZJC-VEXWJQHLSA-N. The full InChI is InChI=1S/C27H33FN2O4/c1-26(2,3)20-11-6-16(12-21(20)28)13-22(31)24(30-25(33)18-14-23(32)29-15-18)17-7-9-19(10-8-17)27(4,5)34/h6-12,18,24,34H,13-15H2,1-5H3,(H,29,32)(H,30,33)/t18-,24?/m0/s1.
What are the key properties of (3S)-N-[3-(4-tert-butyl-3-fluorophenyl)-1-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxopropyl]-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[3-(4-tert-butyl-3-fluorophenyl)-1-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxopropyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 468.57 g/mol, XLogP of 3.46, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-(4-tert-butyl-3-fluorophenyl)-1-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxopropyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 160832405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).