N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide

C27H36FN3O5S — CID 93146776

IUPACN-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide
SMILESO=C(C1CCCC1)N(Cc1cnc(S(=O)(=O)Cc2ccccc2F)n1C[C@@H]1CCCO1)C[C@@H]1CCCO1
InChIInChI=1S/C27H36FN3O5S/c28-25-12-4-3-9-21(25)19-37(33,34)27-29-15-22(31(27)18-24-11-6-14-36-24)16-30(17-23-10-5-13-35-23)26(32)20-7-1-2-8-20/h3-4,9,12,15,20,23-24H,1-2,5-8,10-11,13-14,16-19H2/t23-,24-/m0/s1
InChIKeyIWDNKBDTECWAAO-ZEQRLZLVSA-N
MW533.67 g/mol
LogP3.87
Rot. Bonds10

About N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide

N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide (PubChem CID 93146776) has the molecular formula C27H36FN3O5S and a molecular weight of 533.67 g/mol. Its IUPAC name is N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide
PubChem CID93146776
Molecular FormulaC27H36FN3O5S
Molecular Weight533.67 g/mol
Exact Mass533.24
IUPAC NameN-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide
SMILESO=C(C1CCCC1)N(Cc1cnc(S(=O)(=O)Cc2ccccc2F)n1C[C@@H]1CCCO1)C[C@@H]1CCCO1
InChIInChI=1S/C27H36FN3O5S/c28-25-12-4-3-9-21(25)19-37(33,34)27-29-15-22(31(27)18-24-11-6-14-36-24)16-30(17-23-10-5-13-35-23)26(32)20-7-1-2-8-20/h3-4,9,12,15,20,23-24H,1-2,5-8,10-11,13-14,16-19H2/t23-,24-/m0/s1
InChIKeyIWDNKBDTECWAAO-ZEQRLZLVSA-N
XLogP3.87
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.67
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]cyclopentanecarboxamide
CID 93146790
2-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98182598
N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylacetamide
CID 98182660
N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98432697
N-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]benzamide
CID 42824466
N-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-2-methylpropanamide
CID 93146782
N-ethyl-4-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]benzamide
CID 93146723
N-[[2-[(2-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide
CID 93148170
2-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 98182587
N-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-4-(trifluoromethyl)benzamide
CID 42824465
3-chloro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 98182592
N-[[2-[(2-methylphenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide
CID 93146637

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide?
The IUPAC name of N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide (CID 93146776) is N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide?
The canonical SMILES for N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide is O=C(C1CCCC1)N(Cc1cnc(S(=O)(=O)Cc2ccccc2F)n1C[C@@H]1CCCO1)C[C@@H]1CCCO1.
What is the InChIKey of N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide?
The InChIKey is IWDNKBDTECWAAO-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H36FN3O5S/c28-25-12-4-3-9-21(25)19-37(33,34)27-29-15-22(31(27)18-24-11-6-14-36-24)16-30(17-23-10-5-13-35-23)26(32)20-7-1-2-8-20/h3-4,9,12,15,20,23-24H,1-2,5-8,10-11,13-14,16-19H2/t23-,24-/m0/s1.
What are the key properties of N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide?
N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide has a molecular weight of 533.67 g/mol, XLogP of 3.87, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide is sourced from PubChem (CID 93146776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).