(3S)-N-[2-[4-(2,2-dimethylpropyl)-3-fluoroanilino]-1-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide

C27H34FN3O4 — CID 121316714

IUPAC(3S)-N-[2-[4-(2,2-dimethylpropyl)-3-fluoroanilino]-1-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)(C)Cc1ccc(NC(=O)C(NC(=O)[C@@H]2CNC(=O)C2)c2ccc(C(C)(C)O)cc2)cc1F
InChIInChI=1S/C27H34FN3O4/c1-26(2,3)14-17-8-11-20(13-21(17)28)30-25(34)23(31-24(33)18-12-22(32)29-15-18)16-6-9-19(10-7-16)27(4,5)35/h6-11,13,18,23,35H,12,14-15H2,1-5H3,(H,29,32)(H,30,34)(H,31,33)/t18-,23?/m0/s1
InChIKeyVVHKCOIHQHONLA-XNUZUHMRSA-N
MW483.58 g/mol
LogP3.57
Rot. Bonds7

About (3S)-N-[2-[4-(2,2-dimethylpropyl)-3-fluoroanilino]-1-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide

(3S)-N-[2-[4-(2,2-dimethylpropyl)-3-fluoroanilino]-1-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 121316714) has the molecular formula C27H34FN3O4 and a molecular weight of 483.58 g/mol. Its IUPAC name is (3S)-N-[2-[4-(2,2-dimethylpropyl)-3-fluoroanilino]-1-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-[4-(2,2-dimethylpropyl)-3-fluoroanilino]-1-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID121316714
Molecular FormulaC27H34FN3O4
Molecular Weight483.58 g/mol
Exact Mass483.25
IUPAC Name(3S)-N-[2-[4-(2,2-dimethylpropyl)-3-fluoroanilino]-1-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)(C)Cc1ccc(NC(=O)C(NC(=O)[C@@H]2CNC(=O)C2)c2ccc(C(C)(C)O)cc2)cc1F
InChIInChI=1S/C27H34FN3O4/c1-26(2,3)14-17-8-11-20(13-21(17)28)30-25(34)23(31-24(33)18-12-22(32)29-15-18)16-6-9-19(10-7-16)27(4,5)35/h6-11,13,18,23,35H,12,14-15H2,1-5H3,(H,29,32)(H,30,34)(H,31,33)/t18-,23?/m0/s1
InChIKeyVVHKCOIHQHONLA-XNUZUHMRSA-N
XLogP3.57
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[4-(2,2-dimethylpropyl)-3-fluoroanilino]-1-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[2-[4-(2,2-dimethylpropyl)-3-fluoroanilino]-1-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide (CID 121316714) is (3S)-N-[2-[4-(2,2-dimethylpropyl)-3-fluoroanilino]-1-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-[4-(2,2-dimethylpropyl)-3-fluoroanilino]-1-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-[4-(2,2-dimethylpropyl)-3-fluoroanilino]-1-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide is CC(C)(C)Cc1ccc(NC(=O)C(NC(=O)[C@@H]2CNC(=O)C2)c2ccc(C(C)(C)O)cc2)cc1F.
What is the InChIKey of (3S)-N-[2-[4-(2,2-dimethylpropyl)-3-fluoroanilino]-1-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is VVHKCOIHQHONLA-XNUZUHMRSA-N. The full InChI is InChI=1S/C27H34FN3O4/c1-26(2,3)14-17-8-11-20(13-21(17)28)30-25(34)23(31-24(33)18-12-22(32)29-15-18)16-6-9-19(10-7-16)27(4,5)35/h6-11,13,18,23,35H,12,14-15H2,1-5H3,(H,29,32)(H,30,34)(H,31,33)/t18-,23?/m0/s1.
What are the key properties of (3S)-N-[2-[4-(2,2-dimethylpropyl)-3-fluoroanilino]-1-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[2-[4-(2,2-dimethylpropyl)-3-fluoroanilino]-1-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 483.58 g/mol, XLogP of 3.57, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-[4-(2,2-dimethylpropyl)-3-fluoroanilino]-1-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 121316714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).