N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide

C29H29F4N3O3 — CID 11432710

IUPACN-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
SMILESC[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(OCCF)cc1)c1cccc(C#N)c1
InChIInChI=1S/C29H29F4N3O3/c1-19(36-27(37)28(2,3)39-26-12-9-23(18-35-26)29(31,32)33)25(22-6-4-5-21(15-22)17-34)16-20-7-10-24(11-8-20)38-14-13-30/h4-12,15,18-19,25H,13-14,16H2,1-3H3,(H,36,37)/t19-,25+/m0/s1
InChIKeyRQTWLERVPPXXLP-UQBPGWFLSA-N
MW543.56 g/mol
LogP6.01
Rot. Bonds11

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

N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide (PubChem CID 11432710) has the molecular formula C29H29F4N3O3 and a molecular weight of 543.56 g/mol. Its IUPAC name is N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide.

Molecular Properties

Compound NameN-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
PubChem CID11432710
Molecular FormulaC29H29F4N3O3
Molecular Weight543.56 g/mol
Exact Mass543.21
IUPAC NameN-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
SMILESC[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(OCCF)cc1)c1cccc(C#N)c1
InChIInChI=1S/C29H29F4N3O3/c1-19(36-27(37)28(2,3)39-26-12-9-23(18-35-26)29(31,32)33)25(22-6-4-5-21(15-22)17-34)16-20-7-10-24(11-8-20)38-14-13-30/h4-12,15,18-19,25H,13-14,16H2,1-3H3,(H,36,37)/t19-,25+/m0/s1
InChIKeyRQTWLERVPPXXLP-UQBPGWFLSA-N
XLogP6.01
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.56
LogP ≤ 56.01
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-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?
The IUPAC name of N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide (CID 11432710) is N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide.
What is the SMILES notation for N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?
The canonical SMILES for N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide is C[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)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-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?
The InChIKey is RQTWLERVPPXXLP-UQBPGWFLSA-N. The full InChI is InChI=1S/C29H29F4N3O3/c1-19(36-27(37)28(2,3)39-26-12-9-23(18-35-26)29(31,32)33)25(22-6-4-5-21(15-22)17-34)16-20-7-10-24(11-8-20)38-14-13-30/h4-12,15,18-19,25H,13-14,16H2,1-3H3,(H,36,37)/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-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?
N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide has a molecular weight of 543.56 g/mol, XLogP of 6.01, 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-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide is sourced from PubChem (CID 11432710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).