N-(1-cyanocyclopropyl)-3-[2-[4-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]ethylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide

C27H23F8N5O3S — CID 87220956

IUPACN-(1-cyanocyclopropyl)-3-[2-[4-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]ethylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
SMILESN#CC1(NC(=O)C(CS(=O)(=O)CCn2cc(-c3ccc(F)cc3)nc2C(F)(F)F)N[C@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIInChI=1S/C27H23F8N5O3S/c28-18-5-1-16(2-6-18)20-13-40(24(38-20)27(33,34)35)11-12-44(42,43)14-21(23(41)39-25(15-36)9-10-25)37-22(26(30,31)32)17-3-7-19(29)8-4-17/h1-8,13,21-22,37H,9-12,14H2,(H,39,41)/t21?,22-/m1/s1
InChIKeyMRFONUJYIDFNEM-FOIFJWKZSA-N
MW649.56 g/mol
LogP4.70
Rot. Bonds11

About N-(1-cyanocyclopropyl)-3-[2-[4-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]ethylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide

N-(1-cyanocyclopropyl)-3-[2-[4-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]ethylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide (PubChem CID 87220956) has the molecular formula C27H23F8N5O3S and a molecular weight of 649.56 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-3-[2-[4-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]ethylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-3-[2-[4-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]ethylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
PubChem CID87220956
Molecular FormulaC27H23F8N5O3S
Molecular Weight649.56 g/mol
Exact Mass649.14
IUPAC NameN-(1-cyanocyclopropyl)-3-[2-[4-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]ethylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
SMILESN#CC1(NC(=O)C(CS(=O)(=O)CCn2cc(-c3ccc(F)cc3)nc2C(F)(F)F)N[C@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIInChI=1S/C27H23F8N5O3S/c28-18-5-1-16(2-6-18)20-13-40(24(38-20)27(33,34)35)11-12-44(42,43)14-21(23(41)39-25(15-36)9-10-25)37-22(26(30,31)32)17-3-7-19(29)8-4-17/h1-8,13,21-22,37H,9-12,14H2,(H,39,41)/t21?,22-/m1/s1
InChIKeyMRFONUJYIDFNEM-FOIFJWKZSA-N
XLogP4.70
TPSA116.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.56
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(1-cyanocyclopropyl)-3-[2-[4-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]ethylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-3-[2-[4-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]ethylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?
The IUPAC name of N-(1-cyanocyclopropyl)-3-[2-[4-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]ethylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide (CID 87220956) is N-(1-cyanocyclopropyl)-3-[2-[4-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]ethylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide.
What is the SMILES notation for N-(1-cyanocyclopropyl)-3-[2-[4-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]ethylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?
The canonical SMILES for N-(1-cyanocyclopropyl)-3-[2-[4-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]ethylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide is N#CC1(NC(=O)C(CS(=O)(=O)CCn2cc(-c3ccc(F)cc3)nc2C(F)(F)F)N[C@H](c2ccc(F)cc2)C(F)(F)F)CC1.
What is the InChIKey of N-(1-cyanocyclopropyl)-3-[2-[4-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]ethylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?
The InChIKey is MRFONUJYIDFNEM-FOIFJWKZSA-N. The full InChI is InChI=1S/C27H23F8N5O3S/c28-18-5-1-16(2-6-18)20-13-40(24(38-20)27(33,34)35)11-12-44(42,43)14-21(23(41)39-25(15-36)9-10-25)37-22(26(30,31)32)17-3-7-19(29)8-4-17/h1-8,13,21-22,37H,9-12,14H2,(H,39,41)/t21?,22-/m1/s1.
What are the key properties of N-(1-cyanocyclopropyl)-3-[2-[4-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]ethylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide?
N-(1-cyanocyclopropyl)-3-[2-[4-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]ethylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide has a molecular weight of 649.56 g/mol, XLogP of 4.70, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)-3-[2-[4-(4-fluorophenyl)-2-(trifluoromethyl)imidazol-1-yl]ethylsulfonyl]-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide is sourced from PubChem (CID 87220956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).