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

C26H34FN3O4S — CID 93146790

IUPACN-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]cyclopentanecarboxamide
SMILESO=C(C1CCCC1)N(Cc1cnc(S(=O)(=O)Cc2ccccc2F)n1C[C@@H]1CCCO1)CC1CC1
InChIInChI=1S/C26H34FN3O4S/c27-24-10-4-3-8-21(24)18-35(32,33)26-28-14-22(30(26)17-23-9-5-13-34-23)16-29(15-19-11-12-19)25(31)20-6-1-2-7-20/h3-4,8,10,14,19-20,23H,1-2,5-7,9,11-13,15-18H2/t23-/m0/s1
InChIKeyBVBGJTLEPIZVJE-QHCPKHFHSA-N
MW503.64 g/mol
LogP4.10
Rot. Bonds10

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

N-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]cyclopentanecarboxamide (PubChem CID 93146790) has the molecular formula C26H34FN3O4S and a molecular weight of 503.64 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]cyclopentanecarboxamide
PubChem CID93146790
Molecular FormulaC26H34FN3O4S
Molecular Weight503.64 g/mol
Exact Mass503.23
IUPAC NameN-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]cyclopentanecarboxamide
SMILESO=C(C1CCCC1)N(Cc1cnc(S(=O)(=O)Cc2ccccc2F)n1C[C@@H]1CCCO1)CC1CC1
InChIInChI=1S/C26H34FN3O4S/c27-24-10-4-3-8-21(24)18-35(32,33)26-28-14-22(30(26)17-23-9-5-13-34-23)16-29(15-19-11-12-19)25(31)20-6-1-2-7-20/h3-4,8,10,14,19-20,23H,1-2,5-7,9,11-13,15-18H2/t23-/m0/s1
InChIKeyBVBGJTLEPIZVJE-QHCPKHFHSA-N
XLogP4.10
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.64
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide
CID 93146776
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-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-4-(trifluoromethyl)benzamide
CID 42824465
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-ethyl-4-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]benzamide
CID 93146723
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
2-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 98182587
N-[[2-[(2-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide
CID 93148170
1-cyclopropyl-3-ethyl-1-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]urea
CID 93147298
3-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-prop-2-enylbenzamide
CID 42824472

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]cyclopentanecarboxamide?
The IUPAC name of N-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]cyclopentanecarboxamide (CID 93146790) is N-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]cyclopentanecarboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]cyclopentanecarboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]cyclopentanecarboxamide is O=C(C1CCCC1)N(Cc1cnc(S(=O)(=O)Cc2ccccc2F)n1C[C@@H]1CCCO1)CC1CC1.
What is the InChIKey of N-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]cyclopentanecarboxamide?
The InChIKey is BVBGJTLEPIZVJE-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H34FN3O4S/c27-24-10-4-3-8-21(24)18-35(32,33)26-28-14-22(30(26)17-23-9-5-13-34-23)16-29(15-19-11-12-19)25(31)20-6-1-2-7-20/h3-4,8,10,14,19-20,23H,1-2,5-7,9,11-13,15-18H2/t23-/m0/s1.
What are the key properties of N-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]cyclopentanecarboxamide?
N-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]cyclopentanecarboxamide has a molecular weight of 503.64 g/mol, XLogP of 4.10, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]cyclopentanecarboxamide is sourced from PubChem (CID 93146790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).