N-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2,2,2-trifluoroacetamide

C26H27ClF3N5O5S — CID 87180488

IUPACN-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2,2,2-trifluoroacetamide
SMILESCN1C=C2C(=O)N(C3CCN(C(=O)[C@@H](CS(=O)(=O)c4ccc5cc(Cl)ccc5c4)NC(=O)C(F)(F)F)CC3)CN2C1
InChIInChI=1S/C26H27ClF3N5O5S/c1-32-12-22-24(37)35(15-34(22)14-32)19-6-8-33(9-7-19)23(36)21(31-25(38)26(28,29)30)13-41(39,40)20-5-3-16-10-18(27)4-2-17(16)11-20/h2-5,10-12,19,21H,6-9,13-15H2,1H3,(H,31,38)/t21-/m1/s1
InChIKeyRMALDKJJFBZDQF-OAQYLSRUSA-N
MW614.05 g/mol
LogP2.15
Rot. Bonds6

About N-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2,2,2-trifluoroacetamide

N-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 87180488) has the molecular formula C26H27ClF3N5O5S and a molecular weight of 614.05 g/mol. Its IUPAC name is N-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2,2,2-trifluoroacetamide
PubChem CID87180488
Molecular FormulaC26H27ClF3N5O5S
Molecular Weight614.05 g/mol
Exact Mass613.14
IUPAC NameN-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2,2,2-trifluoroacetamide
SMILESCN1C=C2C(=O)N(C3CCN(C(=O)[C@@H](CS(=O)(=O)c4ccc5cc(Cl)ccc5c4)NC(=O)C(F)(F)F)CC3)CN2C1
InChIInChI=1S/C26H27ClF3N5O5S/c1-32-12-22-24(37)35(15-34(22)14-32)19-6-8-33(9-7-19)23(36)21(31-25(38)26(28,29)30)13-41(39,40)20-5-3-16-10-18(27)4-2-17(16)11-20/h2-5,10-12,19,21H,6-9,13-15H2,1H3,(H,31,38)/t21-/m1/s1
InChIKeyRMALDKJJFBZDQF-OAQYLSRUSA-N
XLogP2.15
TPSA110.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.05
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2,2,2-trifluoroacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2,2,2-trifluoroacetamide (CID 87180488) is N-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2,2,2-trifluoroacetamide is CN1C=C2C(=O)N(C3CCN(C(=O)[C@@H](CS(=O)(=O)c4ccc5cc(Cl)ccc5c4)NC(=O)C(F)(F)F)CC3)CN2C1.
What is the InChIKey of N-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is RMALDKJJFBZDQF-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H27ClF3N5O5S/c1-32-12-22-24(37)35(15-34(22)14-32)19-6-8-33(9-7-19)23(36)21(31-25(38)26(28,29)30)13-41(39,40)20-5-3-16-10-18(27)4-2-17(16)11-20/h2-5,10-12,19,21H,6-9,13-15H2,1H3,(H,31,38)/t21-/m1/s1.
What are the key properties of N-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2,2,2-trifluoroacetamide?
N-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 614.05 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87180488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).