N-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-4-(trifluoromethyl)benzamide

C28H29F4N3O4S — CID 42824465

IUPACN-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-4-(trifluoromethyl)benzamide
SMILESO=C(c1ccc(C(F)(F)F)cc1)N(Cc1cnc(S(=O)(=O)Cc2ccccc2F)n1CC1CCCO1)CC1CC1
InChIInChI=1S/C28H29F4N3O4S/c29-25-6-2-1-4-21(25)18-40(37,38)27-33-14-23(35(27)17-24-5-3-13-39-24)16-34(15-19-7-8-19)26(36)20-9-11-22(12-10-20)28(30,31)32/h1-2,4,6,9-12,14,19,24H,3,5,7-8,13,15-18H2
InChIKeyDNFBTEZOXWBALR-UHFFFAOYSA-N
MW579.62 g/mol
LogP5.25
Rot. Bonds10

About N-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-4-(trifluoromethyl)benzamide

N-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-4-(trifluoromethyl)benzamide (PubChem CID 42824465) has the molecular formula C28H29F4N3O4S and a molecular weight of 579.62 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-4-(trifluoromethyl)benzamide
PubChem CID42824465
Molecular FormulaC28H29F4N3O4S
Molecular Weight579.62 g/mol
Exact Mass579.18
IUPAC NameN-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-4-(trifluoromethyl)benzamide
SMILESO=C(c1ccc(C(F)(F)F)cc1)N(Cc1cnc(S(=O)(=O)Cc2ccccc2F)n1CC1CCCO1)CC1CC1
InChIInChI=1S/C28H29F4N3O4S/c29-25-6-2-1-4-21(25)18-40(37,38)27-33-14-23(35(27)17-24-5-3-13-39-24)16-34(15-19-7-8-19)26(36)20-9-11-22(12-10-20)28(30,31)32/h1-2,4,6,9-12,14,19,24H,3,5,7-8,13,15-18H2
InChIKeyDNFBTEZOXWBALR-UHFFFAOYSA-N
XLogP5.25
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.62
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-[[(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-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98432697
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]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide
CID 93146776
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
2-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 98182587
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
3-chloro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 98182592

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-4-(trifluoromethyl)benzamide (CID 42824465) is N-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-4-(trifluoromethyl)benzamide is O=C(c1ccc(C(F)(F)F)cc1)N(Cc1cnc(S(=O)(=O)Cc2ccccc2F)n1CC1CCCO1)CC1CC1.
What is the InChIKey of N-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-4-(trifluoromethyl)benzamide?
The InChIKey is DNFBTEZOXWBALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F4N3O4S/c29-25-6-2-1-4-21(25)18-40(37,38)27-33-14-23(35(27)17-24-5-3-13-39-24)16-34(15-19-7-8-19)26(36)20-9-11-22(12-10-20)28(30,31)32/h1-2,4,6,9-12,14,19,24H,3,5,7-8,13,15-18H2.
What are the key properties of N-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-4-(trifluoromethyl)benzamide?
N-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-4-(trifluoromethyl)benzamide has a molecular weight of 579.62 g/mol, XLogP of 5.25, 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-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 42824465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).