CID 88951056

C20H19BF4N2O2 — CID 88951056

IUPAC—
SMILES[B]N1C(=O)NCC1c1cc(C(F)(F)F)ccc1-c1cc(C(C)C)c(F)cc1OC
InChIInChI=1S/C20H19BF4N2O2/c1-10(2)13-7-15(18(29-3)8-16(13)22)12-5-4-11(20(23,24)25)6-14(12)17-9-26-19(28)27(17)21/h4-8,10,17H,9H2,1-3H3,(H,26,28)
InChIKeyMVRXUEKXVDUTPZ-UHFFFAOYSA-N
MW406.19 g/mol
LogP4.79
Rot. Bonds4

About CID 88951056

CID 88951056 (PubChem CID 88951056) has the molecular formula C20H19BF4N2O2 and a molecular weight of 406.19 g/mol.

Molecular Properties

Compound NameCID 88951056
PubChem CID88951056
Molecular FormulaC20H19BF4N2O2
Molecular Weight406.19 g/mol
Exact Mass406.15
IUPAC Name—
SMILES[B]N1C(=O)NCC1c1cc(C(F)(F)F)ccc1-c1cc(C(C)C)c(F)cc1OC
InChIInChI=1S/C20H19BF4N2O2/c1-10(2)13-7-15(18(29-3)8-16(13)22)12-5-4-11(20(23,24)25)6-14(12)17-9-26-19(28)27(17)21/h4-8,10,17H,9H2,1-3H3,(H,26,28)
InChIKeyMVRXUEKXVDUTPZ-UHFFFAOYSA-N
XLogP4.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.19
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 78098385
[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-4-(trifluoromethyl)phenyl]methanol
CID 59287355
(7aS)-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one;1-fluoro-5-methoxy-2-propan-2-yl-4-[4-(trifluoromethyl)phenyl]benzene;methane;1-methyl-3,5-bis(trifluoromethyl)benzene
CID 144785602
(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one
CID 87121470
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-thiazolidin-2-one
CID 87174097
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;methane
CID 161497090
(4S,5R)-4-benzyl-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methyl-1,3-oxazolidin-2-one
CID 11497211
(4S,5R)-5-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 135159866
4-cyclohexa-2,4-dien-1-yl-1-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]piperidin-2-one
CID 163714618
5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-cyclopropyl-2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]-4-methylidene-1,3-oxazolidin-2-one
CID 162552001
N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-N-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]formamide
CID 162614557
(4R,5S)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-3-iodo-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 87923040

Frequently Asked Questions

What is the IUPAC name of CID 88951056?
The IUPAC name of CID 88951056 (CID 88951056) is not available.
What is the SMILES notation for CID 88951056?
The canonical SMILES for CID 88951056 is [B]N1C(=O)NCC1c1cc(C(F)(F)F)ccc1-c1cc(C(C)C)c(F)cc1OC.
What is the InChIKey of CID 88951056?
The InChIKey is MVRXUEKXVDUTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BF4N2O2/c1-10(2)13-7-15(18(29-3)8-16(13)22)12-5-4-11(20(23,24)25)6-14(12)17-9-26-19(28)27(17)21/h4-8,10,17H,9H2,1-3H3,(H,26,28).
What are the key properties of CID 88951056?
CID 88951056 has a molecular weight of 406.19 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88951056 is sourced from PubChem (CID 88951056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).