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

C28H29F2N3O3 — CID 11271862

IUPACN-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-[(5-fluoro-2-pyridinyl)oxy]-2-methylpropanamide
SMILESC[C@H](NC(=O)C(C)(C)Oc1ccc(F)cn1)[C@@H](Cc1ccc(OCCF)cc1)c1cccc(C#N)c1
InChIInChI=1S/C28H29F2N3O3/c1-19(33-27(34)28(2,3)36-26-12-9-23(30)18-32-26)25(22-6-4-5-21(15-22)17-31)16-20-7-10-24(11-8-20)35-14-13-29/h4-12,15,18-19,25H,13-14,16H2,1-3H3,(H,33,34)/t19-,25+/m0/s1
InChIKeyUKDKIZDMCCGZQF-UQBPGWFLSA-N
MW493.55 g/mol
LogP5.13
Rot. Bonds11

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

N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-[(5-fluoro-2-pyridinyl)oxy]-2-methylpropanamide (PubChem CID 11271862) has the molecular formula C28H29F2N3O3 and a molecular weight of 493.55 g/mol. Its IUPAC name is N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-[(5-fluoro-2-pyridinyl)oxy]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-[(5-fluoro-2-pyridinyl)oxy]-2-methylpropanamide
PubChem CID11271862
Molecular FormulaC28H29F2N3O3
Molecular Weight493.55 g/mol
Exact Mass493.22
IUPAC NameN-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-[(5-fluoro-2-pyridinyl)oxy]-2-methylpropanamide
SMILESC[C@H](NC(=O)C(C)(C)Oc1ccc(F)cn1)[C@@H](Cc1ccc(OCCF)cc1)c1cccc(C#N)c1
InChIInChI=1S/C28H29F2N3O3/c1-19(33-27(34)28(2,3)36-26-12-9-23(30)18-32-26)25(22-6-4-5-21(15-22)17-31)16-20-7-10-24(11-8-20)35-14-13-29/h4-12,15,18-19,25H,13-14,16H2,1-3H3,(H,33,34)/t19-,25+/m0/s1
InChIKeyUKDKIZDMCCGZQF-UQBPGWFLSA-N
XLogP5.13
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.55
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-fluoro-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-fluoro-2-pyridinyl)oxy]-2-methylpropanamide (CID 11271862) is N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-[(5-fluoro-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-fluoro-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-fluoro-2-pyridinyl)oxy]-2-methylpropanamide is C[C@H](NC(=O)C(C)(C)Oc1ccc(F)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-fluoro-2-pyridinyl)oxy]-2-methylpropanamide?
The InChIKey is UKDKIZDMCCGZQF-UQBPGWFLSA-N. The full InChI is InChI=1S/C28H29F2N3O3/c1-19(33-27(34)28(2,3)36-26-12-9-23(30)18-32-26)25(22-6-4-5-21(15-22)17-31)16-20-7-10-24(11-8-20)35-14-13-29/h4-12,15,18-19,25H,13-14,16H2,1-3H3,(H,33,34)/t19-,25+/m0/s1.
What are the key properties of N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-[(5-fluoro-2-pyridinyl)oxy]-2-methylpropanamide?
N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-[(5-fluoro-2-pyridinyl)oxy]-2-methylpropanamide has a molecular weight of 493.55 g/mol, XLogP of 5.13, 11 rotatable bonds, 1 hydrogen bond donors, and 5 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-fluoro-2-pyridinyl)oxy]-2-methylpropanamide is sourced from PubChem (CID 11271862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).