[(4R)-8-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-2H-chromen-4-yl]methylcarbamic acid

C17H15F3N2O3 — CID 174232188

IUPAC[(4R)-8-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-2H-chromen-4-yl]methylcarbamic acid
SMILESO=C(O)NC[C@@H]1CCOc2c(-c3ccnc(C(F)(F)F)c3)cccc21
InChIInChI=1S/C17H15F3N2O3/c18-17(19,20)14-8-10(4-6-21-14)12-2-1-3-13-11(9-22-16(23)24)5-7-25-15(12)13/h1-4,6,8,11,22H,5,7,9H2,(H,23,24)/t11-/m0/s1
InChIKeyMUQSDBHRNFGNJT-NSHDSACASA-N
MW352.31 g/mol
LogP3.90
Rot. Bonds3

About [(4R)-8-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-2H-chromen-4-yl]methylcarbamic acid

[(4R)-8-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-2H-chromen-4-yl]methylcarbamic acid (PubChem CID 174232188) has the molecular formula C17H15F3N2O3 and a molecular weight of 352.31 g/mol. Its IUPAC name is [(4R)-8-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-2H-chromen-4-yl]methylcarbamic acid.

Molecular Properties

Compound Name[(4R)-8-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-2H-chromen-4-yl]methylcarbamic acid
PubChem CID174232188
Molecular FormulaC17H15F3N2O3
Molecular Weight352.31 g/mol
Exact Mass352.10
IUPAC Name[(4R)-8-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-2H-chromen-4-yl]methylcarbamic acid
SMILESO=C(O)NC[C@@H]1CCOc2c(-c3ccnc(C(F)(F)F)c3)cccc21
InChIInChI=1S/C17H15F3N2O3/c18-17(19,20)14-8-10(4-6-21-14)12-2-1-3-13-11(9-22-16(23)24)5-7-25-15(12)13/h1-4,6,8,11,22H,5,7,9H2,(H,23,24)/t11-/m0/s1
InChIKeyMUQSDBHRNFGNJT-NSHDSACASA-N
XLogP3.90
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(4R)-8-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-2H-chromen-4-yl]methylcarbamic acid?
The IUPAC name of [(4R)-8-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-2H-chromen-4-yl]methylcarbamic acid (CID 174232188) is [(4R)-8-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-2H-chromen-4-yl]methylcarbamic acid.
What is the SMILES notation for [(4R)-8-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-2H-chromen-4-yl]methylcarbamic acid?
The canonical SMILES for [(4R)-8-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-2H-chromen-4-yl]methylcarbamic acid is O=C(O)NC[C@@H]1CCOc2c(-c3ccnc(C(F)(F)F)c3)cccc21.
What is the InChIKey of [(4R)-8-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-2H-chromen-4-yl]methylcarbamic acid?
The InChIKey is MUQSDBHRNFGNJT-NSHDSACASA-N. The full InChI is InChI=1S/C17H15F3N2O3/c18-17(19,20)14-8-10(4-6-21-14)12-2-1-3-13-11(9-22-16(23)24)5-7-25-15(12)13/h1-4,6,8,11,22H,5,7,9H2,(H,23,24)/t11-/m0/s1.
What are the key properties of [(4R)-8-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-2H-chromen-4-yl]methylcarbamic acid?
[(4R)-8-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-2H-chromen-4-yl]methylcarbamic acid has a molecular weight of 352.31 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-8-[2-(trifluoromethyl)-4-pyridinyl]-3,4-dihydro-2H-chromen-4-yl]methylcarbamic acid is sourced from PubChem (CID 174232188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).