CID 174046580

C28H26B2F5N3O6S — CID 174046580

IUPAC—
SMILES[B]C([B])(NC(=O)c1ccc(N2C[C@@H](Oc3ccc(OC(F)(F)F)cn3)C[C@H]2COC(F)F)cc1)c1ccc(S(=O)(=O)CC)cc1
InChIInChI=1S/C28H26B2F5N3O6S/c1-2-45(40,41)23-10-5-18(6-11-23)27(29,30)37-25(39)17-3-7-19(8-4-17)38-15-22(13-20(38)16-42-26(31)32)43-24-12-9-21(14-36-24)44-28(33,34)35/h3-12,14,20,22,26H,2,13,15-16H2,1H3,(H,37,39)/t20-,22-/m0/s1
InChIKeyIFUHLEGPQCJMIP-UNMCSNQZSA-N
MW649.21 g/mol
LogP3.92
Rot. Bonds12

About CID 174046580

CID 174046580 (PubChem CID 174046580) has the molecular formula C28H26B2F5N3O6S and a molecular weight of 649.21 g/mol.

Molecular Properties

Compound NameCID 174046580
PubChem CID174046580
Molecular FormulaC28H26B2F5N3O6S
Molecular Weight649.21 g/mol
Exact Mass649.16
IUPAC Name—
SMILES[B]C([B])(NC(=O)c1ccc(N2C[C@@H](Oc3ccc(OC(F)(F)F)cn3)C[C@H]2COC(F)F)cc1)c1ccc(S(=O)(=O)CC)cc1
InChIInChI=1S/C28H26B2F5N3O6S/c1-2-45(40,41)23-10-5-18(6-11-23)27(29,30)37-25(39)17-3-7-19(8-4-17)38-15-22(13-20(38)16-42-26(31)32)43-24-12-9-21(14-36-24)44-28(33,34)35/h3-12,14,20,22,26H,2,13,15-16H2,1H3,(H,37,39)/t20-,22-/m0/s1
InChIKeyIFUHLEGPQCJMIP-UNMCSNQZSA-N
XLogP3.92
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.21
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S)-2-(difluoromethoxymethyl)-4-[[6-(trifluoromethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]benzamide
CID 166650389
methyl 4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(5-methoxy-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate
CID 156774136
4-[(2S,4R)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]benzamide
CID 156805122
4-[(2R,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 166644468
[(2R)-2-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[5-(triazol-2-yl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzoyl]amino]-2-(4-ethylsulfonylphenyl)ethyl] carbamate
CID 165147759
methyl 3-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoyl]amino]-3-(4-ethylsulfonylphenyl)propanoate
CID 166644200
methyl (3S)-3-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoyl]amino]-3-(4-ethylsulfonylphenyl)propanoate
CID 156774112
methyl 3-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[(5-pyrazol-1-yl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoyl]amino]-3-(4-ethylsulfonylphenyl)propanoate
CID 175163358
methyl N-[(2R)-2-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoyl]amino]-2-(4-ethylsulfonylphenyl)ethyl]carbamate
CID 156774037
(2S,4S)-2-(difluoromethoxymethyl)-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid
CID 175140699
4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 156774567
4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]benzamide
CID 156773919

Frequently Asked Questions

What is the IUPAC name of CID 174046580?
The IUPAC name of CID 174046580 (CID 174046580) is not available.
What is the SMILES notation for CID 174046580?
The canonical SMILES for CID 174046580 is [B]C([B])(NC(=O)c1ccc(N2C[C@@H](Oc3ccc(OC(F)(F)F)cn3)C[C@H]2COC(F)F)cc1)c1ccc(S(=O)(=O)CC)cc1.
What is the InChIKey of CID 174046580?
The InChIKey is IFUHLEGPQCJMIP-UNMCSNQZSA-N. The full InChI is InChI=1S/C28H26B2F5N3O6S/c1-2-45(40,41)23-10-5-18(6-11-23)27(29,30)37-25(39)17-3-7-19(8-4-17)38-15-22(13-20(38)16-42-26(31)32)43-24-12-9-21(14-36-24)44-28(33,34)35/h3-12,14,20,22,26H,2,13,15-16H2,1H3,(H,37,39)/t20-,22-/m0/s1.
What are the key properties of CID 174046580?
CID 174046580 has a molecular weight of 649.21 g/mol, XLogP of 3.92, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174046580 is sourced from PubChem (CID 174046580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).