(2R)-3-[[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]-2-(4-phenylphenyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide

C39H44FN3O2 — CID 174342373

IUPAC(2R)-3-[[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]-2-(4-phenylphenyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide
SMILESC[C@H](C(=O)NC[C@H](C(=O)NC1CC(C)(C)NC(C)(C)C1)c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C39H44FN3O2/c1-26(31-20-21-33(35(40)22-31)29-14-10-7-11-15-29)36(44)41-25-34(30-18-16-28(17-19-30)27-12-8-6-9-13-27)37(45)42-32-23-38(2,3)43-39(4,5)24-32/h6-22,26,32,34,43H,23-25H2,1-5H3,(H,41,44)(H,42,45)/t26-,34-/m0/s1
InChIKeyVCQDREYCKBMARL-JKFCTSDTSA-N
MW605.80 g/mol
LogP7.59
Rot. Bonds9

About (2R)-3-[[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]-2-(4-phenylphenyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide

(2R)-3-[[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]-2-(4-phenylphenyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide (PubChem CID 174342373) has the molecular formula C39H44FN3O2 and a molecular weight of 605.80 g/mol. Its IUPAC name is (2R)-3-[[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]-2-(4-phenylphenyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide.

Molecular Properties

Compound Name(2R)-3-[[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]-2-(4-phenylphenyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide
PubChem CID174342373
Molecular FormulaC39H44FN3O2
Molecular Weight605.80 g/mol
Exact Mass605.34
IUPAC Name(2R)-3-[[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]-2-(4-phenylphenyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide
SMILESC[C@H](C(=O)NC[C@H](C(=O)NC1CC(C)(C)NC(C)(C)C1)c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C39H44FN3O2/c1-26(31-20-21-33(35(40)22-31)29-14-10-7-11-15-29)36(44)41-25-34(30-18-16-28(17-19-30)27-12-8-6-9-13-27)37(45)42-32-23-38(2,3)43-39(4,5)24-32/h6-22,26,32,34,43H,23-25H2,1-5H3,(H,41,44)(H,42,45)/t26-,34-/m0/s1
InChIKeyVCQDREYCKBMARL-JKFCTSDTSA-N
XLogP7.59
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.80
LogP ≤ 57.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]-2-(4-phenylphenyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide?
The IUPAC name of (2R)-3-[[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]-2-(4-phenylphenyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide (CID 174342373) is (2R)-3-[[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]-2-(4-phenylphenyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide.
What is the SMILES notation for (2R)-3-[[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]-2-(4-phenylphenyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide?
The canonical SMILES for (2R)-3-[[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]-2-(4-phenylphenyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide is C[C@H](C(=O)NC[C@H](C(=O)NC1CC(C)(C)NC(C)(C)C1)c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of (2R)-3-[[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]-2-(4-phenylphenyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide?
The InChIKey is VCQDREYCKBMARL-JKFCTSDTSA-N. The full InChI is InChI=1S/C39H44FN3O2/c1-26(31-20-21-33(35(40)22-31)29-14-10-7-11-15-29)36(44)41-25-34(30-18-16-28(17-19-30)27-12-8-6-9-13-27)37(45)42-32-23-38(2,3)43-39(4,5)24-32/h6-22,26,32,34,43H,23-25H2,1-5H3,(H,41,44)(H,42,45)/t26-,34-/m0/s1.
What are the key properties of (2R)-3-[[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]-2-(4-phenylphenyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide?
(2R)-3-[[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]-2-(4-phenylphenyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide has a molecular weight of 605.80 g/mol, XLogP of 7.59, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]-2-(4-phenylphenyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide is sourced from PubChem (CID 174342373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).