N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-pyridin-2-yloxypropanamide

C28H30FN3O3 — CID 11294476

IUPACN-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-pyridin-2-yloxypropanamide
SMILESC[C@H](NC(=O)C(C)(C)Oc1ccccn1)[C@@H](Cc1ccc(OCCF)cc1)c1cccc(C#N)c1
InChIInChI=1S/C28H30FN3O3/c1-20(32-27(33)28(2,3)35-26-9-4-5-15-31-26)25(23-8-6-7-22(17-23)19-30)18-21-10-12-24(13-11-21)34-16-14-29/h4-13,15,17,20,25H,14,16,18H2,1-3H3,(H,32,33)/t20-,25+/m0/s1
InChIKeySTVLTTVKNYWEFV-NBGIEHNGSA-N
MW475.56 g/mol
LogP4.99
Rot. Bonds11

About N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-pyridin-2-yloxypropanamide

N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-pyridin-2-yloxypropanamide (PubChem CID 11294476) has the molecular formula C28H30FN3O3 and a molecular weight of 475.56 g/mol. Its IUPAC name is N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-pyridin-2-yloxypropanamide.

Molecular Properties

Compound NameN-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-pyridin-2-yloxypropanamide
PubChem CID11294476
Molecular FormulaC28H30FN3O3
Molecular Weight475.56 g/mol
Exact Mass475.23
IUPAC NameN-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-pyridin-2-yloxypropanamide
SMILESC[C@H](NC(=O)C(C)(C)Oc1ccccn1)[C@@H](Cc1ccc(OCCF)cc1)c1cccc(C#N)c1
InChIInChI=1S/C28H30FN3O3/c1-20(32-27(33)28(2,3)35-26-9-4-5-15-31-26)25(23-8-6-7-22(17-23)19-30)18-21-10-12-24(13-11-21)34-16-14-29/h4-13,15,17,20,25H,14,16,18H2,1-3H3,(H,32,33)/t20-,25+/m0/s1
InChIKeySTVLTTVKNYWEFV-NBGIEHNGSA-N
XLogP4.99
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 54.99
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-methyl-2-pyridin-2-yloxypropanamide?
The IUPAC name of N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-pyridin-2-yloxypropanamide (CID 11294476) is N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-pyridin-2-yloxypropanamide.
What is the SMILES notation for N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-pyridin-2-yloxypropanamide?
The canonical SMILES for N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-pyridin-2-yloxypropanamide is C[C@H](NC(=O)C(C)(C)Oc1ccccn1)[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-methyl-2-pyridin-2-yloxypropanamide?
The InChIKey is STVLTTVKNYWEFV-NBGIEHNGSA-N. The full InChI is InChI=1S/C28H30FN3O3/c1-20(32-27(33)28(2,3)35-26-9-4-5-15-31-26)25(23-8-6-7-22(17-23)19-30)18-21-10-12-24(13-11-21)34-16-14-29/h4-13,15,17,20,25H,14,16,18H2,1-3H3,(H,32,33)/t20-,25+/m0/s1.
What are the key properties of N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-pyridin-2-yloxypropanamide?
N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-pyridin-2-yloxypropanamide has a molecular weight of 475.56 g/mol, XLogP of 4.99, 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-methyl-2-pyridin-2-yloxypropanamide is sourced from PubChem (CID 11294476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).