[(2S)-2-hydroxybutyl]-[[3-phenylmethoxy-6-(trifluoromethyl)-2-pyridinyl]methyl]carbamic acid

C19H21F3N2O4 — CID 170312447

IUPAC[(2S)-2-hydroxybutyl]-[[3-phenylmethoxy-6-(trifluoromethyl)-2-pyridinyl]methyl]carbamic acid
SMILESCC[C@H](O)CN(Cc1nc(C(F)(F)F)ccc1OCc1ccccc1)C(=O)O
InChIInChI=1S/C19H21F3N2O4/c1-2-14(25)10-24(18(26)27)11-15-16(8-9-17(23-15)19(20,21)22)28-12-13-6-4-3-5-7-13/h3-9,14,25H,2,10-12H2,1H3,(H,26,27)/t14-/m0/s1
InChIKeyNJLSGJCIGJJFCO-AWEZNQCLSA-N
MW398.38 g/mol
LogP3.93
Rot. Bonds8

About [(2S)-2-hydroxybutyl]-[[3-phenylmethoxy-6-(trifluoromethyl)-2-pyridinyl]methyl]carbamic acid

[(2S)-2-hydroxybutyl]-[[3-phenylmethoxy-6-(trifluoromethyl)-2-pyridinyl]methyl]carbamic acid (PubChem CID 170312447) has the molecular formula C19H21F3N2O4 and a molecular weight of 398.38 g/mol. Its IUPAC name is [(2S)-2-hydroxybutyl]-[[3-phenylmethoxy-6-(trifluoromethyl)-2-pyridinyl]methyl]carbamic acid.

Molecular Properties

Compound Name[(2S)-2-hydroxybutyl]-[[3-phenylmethoxy-6-(trifluoromethyl)-2-pyridinyl]methyl]carbamic acid
PubChem CID170312447
Molecular FormulaC19H21F3N2O4
Molecular Weight398.38 g/mol
Exact Mass398.15
IUPAC Name[(2S)-2-hydroxybutyl]-[[3-phenylmethoxy-6-(trifluoromethyl)-2-pyridinyl]methyl]carbamic acid
SMILESCC[C@H](O)CN(Cc1nc(C(F)(F)F)ccc1OCc1ccccc1)C(=O)O
InChIInChI=1S/C19H21F3N2O4/c1-2-14(25)10-24(18(26)27)11-15-16(8-9-17(23-15)19(20,21)22)28-12-13-6-4-3-5-7-13/h3-9,14,25H,2,10-12H2,1H3,(H,26,27)/t14-/m0/s1
InChIKeyNJLSGJCIGJJFCO-AWEZNQCLSA-N
XLogP3.93
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxybutyl]-[[3-phenylmethoxy-6-(trifluoromethyl)-2-pyridinyl]methyl]carbamic acid?
The IUPAC name of [(2S)-2-hydroxybutyl]-[[3-phenylmethoxy-6-(trifluoromethyl)-2-pyridinyl]methyl]carbamic acid (CID 170312447) is [(2S)-2-hydroxybutyl]-[[3-phenylmethoxy-6-(trifluoromethyl)-2-pyridinyl]methyl]carbamic acid.
What is the SMILES notation for [(2S)-2-hydroxybutyl]-[[3-phenylmethoxy-6-(trifluoromethyl)-2-pyridinyl]methyl]carbamic acid?
The canonical SMILES for [(2S)-2-hydroxybutyl]-[[3-phenylmethoxy-6-(trifluoromethyl)-2-pyridinyl]methyl]carbamic acid is CC[C@H](O)CN(Cc1nc(C(F)(F)F)ccc1OCc1ccccc1)C(=O)O.
What is the InChIKey of [(2S)-2-hydroxybutyl]-[[3-phenylmethoxy-6-(trifluoromethyl)-2-pyridinyl]methyl]carbamic acid?
The InChIKey is NJLSGJCIGJJFCO-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21F3N2O4/c1-2-14(25)10-24(18(26)27)11-15-16(8-9-17(23-15)19(20,21)22)28-12-13-6-4-3-5-7-13/h3-9,14,25H,2,10-12H2,1H3,(H,26,27)/t14-/m0/s1.
What are the key properties of [(2S)-2-hydroxybutyl]-[[3-phenylmethoxy-6-(trifluoromethyl)-2-pyridinyl]methyl]carbamic acid?
[(2S)-2-hydroxybutyl]-[[3-phenylmethoxy-6-(trifluoromethyl)-2-pyridinyl]methyl]carbamic acid has a molecular weight of 398.38 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxybutyl]-[[3-phenylmethoxy-6-(trifluoromethyl)-2-pyridinyl]methyl]carbamic acid is sourced from PubChem (CID 170312447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).