(2R)-2-[[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl]amino]-N-(pyridin-2-ylmethyl)-3-sulfanylpropanamide

C18H18F3N3O3S — CID 146681419

IUPAC(2R)-2-[[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl]amino]-N-(pyridin-2-ylmethyl)-3-sulfanylpropanamide
SMILESO=C(NCc1ccccn1)[C@H](CS)NC(=O)[C@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H18F3N3O3S/c19-18(20,21)12-6-4-11(5-7-12)15(25)17(27)24-14(10-28)16(26)23-9-13-3-1-2-8-22-13/h1-8,14-15,25,28H,9-10H2,(H,23,26)(H,24,27)/t14-,15+/m0/s1
InChIKeyMMSMEDXVHMERGZ-LSDHHAIUSA-N
MW413.42 g/mol
LogP1.86
Rot. Bonds7

About (2R)-2-[[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl]amino]-N-(pyridin-2-ylmethyl)-3-sulfanylpropanamide

(2R)-2-[[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl]amino]-N-(pyridin-2-ylmethyl)-3-sulfanylpropanamide (PubChem CID 146681419) has the molecular formula C18H18F3N3O3S and a molecular weight of 413.42 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl]amino]-N-(pyridin-2-ylmethyl)-3-sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl]amino]-N-(pyridin-2-ylmethyl)-3-sulfanylpropanamide
PubChem CID146681419
Molecular FormulaC18H18F3N3O3S
Molecular Weight413.42 g/mol
Exact Mass413.10
IUPAC Name(2R)-2-[[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl]amino]-N-(pyridin-2-ylmethyl)-3-sulfanylpropanamide
SMILESO=C(NCc1ccccn1)[C@H](CS)NC(=O)[C@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H18F3N3O3S/c19-18(20,21)12-6-4-11(5-7-12)15(25)17(27)24-14(10-28)16(26)23-9-13-3-1-2-8-22-13/h1-8,14-15,25,28H,9-10H2,(H,23,26)(H,24,27)/t14-,15+/m0/s1
InChIKeyMMSMEDXVHMERGZ-LSDHHAIUSA-N
XLogP1.86
TPSA91.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl]amino]-N-(pyridin-2-ylmethyl)-3-sulfanylpropanamide?
The IUPAC name of (2R)-2-[[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl]amino]-N-(pyridin-2-ylmethyl)-3-sulfanylpropanamide (CID 146681419) is (2R)-2-[[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl]amino]-N-(pyridin-2-ylmethyl)-3-sulfanylpropanamide.
What is the SMILES notation for (2R)-2-[[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl]amino]-N-(pyridin-2-ylmethyl)-3-sulfanylpropanamide?
The canonical SMILES for (2R)-2-[[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl]amino]-N-(pyridin-2-ylmethyl)-3-sulfanylpropanamide is O=C(NCc1ccccn1)[C@H](CS)NC(=O)[C@H](O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2R)-2-[[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl]amino]-N-(pyridin-2-ylmethyl)-3-sulfanylpropanamide?
The InChIKey is MMSMEDXVHMERGZ-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H18F3N3O3S/c19-18(20,21)12-6-4-11(5-7-12)15(25)17(27)24-14(10-28)16(26)23-9-13-3-1-2-8-22-13/h1-8,14-15,25,28H,9-10H2,(H,23,26)(H,24,27)/t14-,15+/m0/s1.
What are the key properties of (2R)-2-[[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl]amino]-N-(pyridin-2-ylmethyl)-3-sulfanylpropanamide?
(2R)-2-[[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl]amino]-N-(pyridin-2-ylmethyl)-3-sulfanylpropanamide has a molecular weight of 413.42 g/mol, XLogP of 1.86, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl]amino]-N-(pyridin-2-ylmethyl)-3-sulfanylpropanamide is sourced from PubChem (CID 146681419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).