N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-[(5-cyano-2-pyridinyl)oxy]-2-methylpropanamide

C29H29FN4O3 — CID 11329521

IUPACN-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-[(5-cyano-2-pyridinyl)oxy]-2-methylpropanamide
SMILESC[C@H](NC(=O)C(C)(C)Oc1ccc(C#N)cn1)[C@@H](Cc1ccc(OCCF)cc1)c1cccc(C#N)c1
InChIInChI=1S/C29H29FN4O3/c1-20(34-28(35)29(2,3)37-27-12-9-23(18-32)19-33-27)26(24-6-4-5-22(15-24)17-31)16-21-7-10-25(11-8-21)36-14-13-30/h4-12,15,19-20,26H,13-14,16H2,1-3H3,(H,34,35)/t20-,26+/m0/s1
InChIKeyLINZJSULZVTJAQ-RXFWQSSRSA-N
MW500.57 g/mol
LogP4.86
Rot. Bonds11

About N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-[(5-cyano-2-pyridinyl)oxy]-2-methylpropanamide

N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-[(5-cyano-2-pyridinyl)oxy]-2-methylpropanamide (PubChem CID 11329521) has the molecular formula C29H29FN4O3 and a molecular weight of 500.57 g/mol. Its IUPAC name is N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-[(5-cyano-2-pyridinyl)oxy]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-[(5-cyano-2-pyridinyl)oxy]-2-methylpropanamide
PubChem CID11329521
Molecular FormulaC29H29FN4O3
Molecular Weight500.57 g/mol
Exact Mass500.22
IUPAC NameN-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-[(5-cyano-2-pyridinyl)oxy]-2-methylpropanamide
SMILESC[C@H](NC(=O)C(C)(C)Oc1ccc(C#N)cn1)[C@@H](Cc1ccc(OCCF)cc1)c1cccc(C#N)c1
InChIInChI=1S/C29H29FN4O3/c1-20(34-28(35)29(2,3)37-27-12-9-23(18-32)19-33-27)26(24-6-4-5-22(15-24)17-31)16-21-7-10-25(11-8-21)36-14-13-30/h4-12,15,19-20,26H,13-14,16H2,1-3H3,(H,34,35)/t20-,26+/m0/s1
InChIKeyLINZJSULZVTJAQ-RXFWQSSRSA-N
XLogP4.86
TPSA108.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.57
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-[(5-cyano-2-pyridinyl)oxy]-2-methylpropanamide?
The IUPAC name of N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-[(5-cyano-2-pyridinyl)oxy]-2-methylpropanamide (CID 11329521) is N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-[(5-cyano-2-pyridinyl)oxy]-2-methylpropanamide.
What is the SMILES notation for N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-[(5-cyano-2-pyridinyl)oxy]-2-methylpropanamide?
The canonical SMILES for N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-[(5-cyano-2-pyridinyl)oxy]-2-methylpropanamide is C[C@H](NC(=O)C(C)(C)Oc1ccc(C#N)cn1)[C@@H](Cc1ccc(OCCF)cc1)c1cccc(C#N)c1.
What is the InChIKey of N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-[(5-cyano-2-pyridinyl)oxy]-2-methylpropanamide?
The InChIKey is LINZJSULZVTJAQ-RXFWQSSRSA-N. The full InChI is InChI=1S/C29H29FN4O3/c1-20(34-28(35)29(2,3)37-27-12-9-23(18-32)19-33-27)26(24-6-4-5-22(15-24)17-31)16-21-7-10-25(11-8-21)36-14-13-30/h4-12,15,19-20,26H,13-14,16H2,1-3H3,(H,34,35)/t20-,26+/m0/s1.
What are the key properties of N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-[(5-cyano-2-pyridinyl)oxy]-2-methylpropanamide?
N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-[(5-cyano-2-pyridinyl)oxy]-2-methylpropanamide has a molecular weight of 500.57 g/mol, XLogP of 4.86, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-[(5-cyano-2-pyridinyl)oxy]-2-methylpropanamide is sourced from PubChem (CID 11329521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).