CID 176711186

C21H20B6F3N3OS — CID 176711186

IUPAC—
SMILES[B]C([B])([B])c1cc(N2CCc3nc(C(F)(F)F)sc3C2)cc(C([B])([B])[B])c1NC(=O)CC(C)(C)C
InChIInChI=1S/C21H20B6F3N3OS/c1-18(2,3)8-15(34)32-16-11(19(22,23)24)6-10(7-12(16)20(25,26)27)33-5-4-13-14(9-33)35-17(31-13)21(28,29)30/h6-7H,4-5,8-9H2,1-3H3,(H,32,34)
InChIKeyVVHGKQQVRFTSHE-UHFFFAOYSA-N
MW484.34 g/mol
LogP2.33
Rot. Bonds5

About CID 176711186

CID 176711186 (PubChem CID 176711186) has the molecular formula C21H20B6F3N3OS and a molecular weight of 484.34 g/mol.

Molecular Properties

Compound NameCID 176711186
PubChem CID176711186
Molecular FormulaC21H20B6F3N3OS
Molecular Weight484.34 g/mol
Exact Mass485.18
IUPAC Name—
SMILES[B]C([B])([B])c1cc(N2CCc3nc(C(F)(F)F)sc3C2)cc(C([B])([B])[B])c1NC(=O)CC(C)(C)C
InChIInChI=1S/C21H20B6F3N3OS/c1-18(2,3)8-15(34)32-16-11(19(22,23)24)6-10(7-12(16)20(25,26)27)33-5-4-13-14(9-33)35-17(31-13)21(28,29)30/h6-7H,4-5,8-9H2,1-3H3,(H,32,34)
InChIKeyVVHGKQQVRFTSHE-UHFFFAOYSA-N
XLogP2.33
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.34
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-fluoro-6-(trifluoromethyl)-4-[2-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]phenyl]-3,3-dimethylbutanamide
CID 176711250
N-[2-cyclopropyl-4-methyl-6-[2-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide
CID 176711240
2-(3,3-difluorocyclobutyl)-N-[2,6-dimethyl-4-[2-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]phenyl]acetamide
CID 176711146
N-[2-chloro-6-fluoro-4-[2-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]phenyl]-2-(1-methylcyclobutyl)acetamide
CID 176711222
N-[6-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-fluoro-4-methyl-3-pyridinyl]-3,3-dimethylbutanamide
CID 176711202
N-[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-bis(trihydroxymethyl)phenyl]-3,3-dimethylbutanamide
CID 176950568
N-[4-(2-fluoro-4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 147695605
N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide
CID 24937078
3-methoxy-N-[5-[5-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]propanamide
CID 46872066
N-[2,6-dimethyl-4-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)phenyl]-3,3-dimethylbutanamide
CID 147255048
N-[2,4-dimethyl-6-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridinyl]-3,3-dimethylbutanamide
CID 68739807
N-[2,6-dimethyl-4-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-3,3-dimethylbutanamide
CID 58097328

Frequently Asked Questions

What is the IUPAC name of CID 176711186?
The IUPAC name of CID 176711186 (CID 176711186) is not available.
What is the SMILES notation for CID 176711186?
The canonical SMILES for CID 176711186 is [B]C([B])([B])c1cc(N2CCc3nc(C(F)(F)F)sc3C2)cc(C([B])([B])[B])c1NC(=O)CC(C)(C)C.
What is the InChIKey of CID 176711186?
The InChIKey is VVHGKQQVRFTSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20B6F3N3OS/c1-18(2,3)8-15(34)32-16-11(19(22,23)24)6-10(7-12(16)20(25,26)27)33-5-4-13-14(9-33)35-17(31-13)21(28,29)30/h6-7H,4-5,8-9H2,1-3H3,(H,32,34).
What are the key properties of CID 176711186?
CID 176711186 has a molecular weight of 484.34 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176711186 is sourced from PubChem (CID 176711186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).