(2R)-2-(3,5-dichlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-2-ylpropanamide

C29H28Cl2F3N3O5 — CID 122521908

IUPAC(2R)-2-(3,5-dichlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-2-ylpropanamide
SMILESCOc1ccc([C@H](NC(=O)[C@@H](Cc2ccccn2)Oc2cc(Cl)cc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C29H28Cl2F3N3O5/c1-16(2)24(26(38)29(32,33)34)36-28(40)25(17-7-9-21(41-3)10-8-17)37-27(39)23(15-20-6-4-5-11-35-20)42-22-13-18(30)12-19(31)14-22/h4-14,16,23-25H,15H2,1-3H3,(H,36,40)(H,37,39)/t23-,24+,25+/m1/s1
InChIKeyBDHURKYAOHIZEC-DSITVLBTSA-N
MW626.46 g/mol
LogP5.52
Rot. Bonds12

About (2R)-2-(3,5-dichlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-2-ylpropanamide

(2R)-2-(3,5-dichlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-2-ylpropanamide (PubChem CID 122521908) has the molecular formula C29H28Cl2F3N3O5 and a molecular weight of 626.46 g/mol. Its IUPAC name is (2R)-2-(3,5-dichlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-(3,5-dichlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-2-ylpropanamide
PubChem CID122521908
Molecular FormulaC29H28Cl2F3N3O5
Molecular Weight626.46 g/mol
Exact Mass625.14
IUPAC Name(2R)-2-(3,5-dichlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-2-ylpropanamide
SMILESCOc1ccc([C@H](NC(=O)[C@@H](Cc2ccccn2)Oc2cc(Cl)cc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIInChI=1S/C29H28Cl2F3N3O5/c1-16(2)24(26(38)29(32,33)34)36-28(40)25(17-7-9-21(41-3)10-8-17)37-27(39)23(15-20-6-4-5-11-35-20)42-22-13-18(30)12-19(31)14-22/h4-14,16,23-25H,15H2,1-3H3,(H,36,40)(H,37,39)/t23-,24+,25+/m1/s1
InChIKeyBDHURKYAOHIZEC-DSITVLBTSA-N
XLogP5.52
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.46
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-(3,5-dichlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-2-ylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,5-dichlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-2-ylpropanamide?
The IUPAC name of (2R)-2-(3,5-dichlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-2-ylpropanamide (CID 122521908) is (2R)-2-(3,5-dichlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-2-ylpropanamide.
What is the SMILES notation for (2R)-2-(3,5-dichlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-2-ylpropanamide?
The canonical SMILES for (2R)-2-(3,5-dichlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-2-ylpropanamide is COc1ccc([C@H](NC(=O)[C@@H](Cc2ccccn2)Oc2cc(Cl)cc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1.
What is the InChIKey of (2R)-2-(3,5-dichlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-2-ylpropanamide?
The InChIKey is BDHURKYAOHIZEC-DSITVLBTSA-N. The full InChI is InChI=1S/C29H28Cl2F3N3O5/c1-16(2)24(26(38)29(32,33)34)36-28(40)25(17-7-9-21(41-3)10-8-17)37-27(39)23(15-20-6-4-5-11-35-20)42-22-13-18(30)12-19(31)14-22/h4-14,16,23-25H,15H2,1-3H3,(H,36,40)(H,37,39)/t23-,24+,25+/m1/s1.
What are the key properties of (2R)-2-(3,5-dichlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-2-ylpropanamide?
(2R)-2-(3,5-dichlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-2-ylpropanamide has a molecular weight of 626.46 g/mol, XLogP of 5.52, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,5-dichlorophenoxy)-N-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]amino]ethyl]-3-pyridin-2-ylpropanamide is sourced from PubChem (CID 122521908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).