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

C28H26ClF6N5O7S — CID 159390937

IUPACN-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid
SMILESCc1ncc2n1C(=O)N(C1CCN(C(=O)[C@@H](CS(=O)(=O)c3ccc4cc(Cl)ccc4c3)NC(=O)C(F)(F)F)CC1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C26H25ClF3N5O5S.C2HF3O2/c1-15-31-12-20-13-34(25(38)35(15)20)19-6-8-33(9-7-19)23(36)22(32-24(37)26(28,29)30)14-41(39,40)21-5-3-16-10-18(27)4-2-17(16)11-21;3-2(4,5)1(6)7/h2-5,10-12,19,22H,6-9,13-14H2,1H3,(H,32,37);(H,6,7)/t22-;/m1./s1
InChIKeyLMCHVGZYZAZULG-VZYDHVRKSA-N
MW726.05 g/mol
LogP3.93
Rot. Bonds6

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

N-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid (PubChem CID 159390937) has the molecular formula C28H26ClF6N5O7S and a molecular weight of 726.05 g/mol. Its IUPAC name is N-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid
PubChem CID159390937
Molecular FormulaC28H26ClF6N5O7S
Molecular Weight726.05 g/mol
Exact Mass725.11
IUPAC NameN-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid
SMILESCc1ncc2n1C(=O)N(C1CCN(C(=O)[C@@H](CS(=O)(=O)c3ccc4cc(Cl)ccc4c3)NC(=O)C(F)(F)F)CC1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C26H25ClF3N5O5S.C2HF3O2/c1-15-31-12-20-13-34(25(38)35(15)20)19-6-8-33(9-7-19)23(36)22(32-24(37)26(28,29)30)14-41(39,40)21-5-3-16-10-18(27)4-2-17(16)11-21;3-2(4,5)1(6)7/h2-5,10-12,19,22H,6-9,13-14H2,1H3,(H,32,37);(H,6,7)/t22-;/m1./s1
InChIKeyLMCHVGZYZAZULG-VZYDHVRKSA-N
XLogP3.93
TPSA158.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500726.05
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid 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-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid (CID 159390937) is N-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid is Cc1ncc2n1C(=O)N(C1CCN(C(=O)[C@@H](CS(=O)(=O)c3ccc4cc(Cl)ccc4c3)NC(=O)C(F)(F)F)CC1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is LMCHVGZYZAZULG-VZYDHVRKSA-N. The full InChI is InChI=1S/C26H25ClF3N5O5S.C2HF3O2/c1-15-31-12-20-13-34(25(38)35(15)20)19-6-8-33(9-7-19)23(36)22(32-24(37)26(28,29)30)14-41(39,40)21-5-3-16-10-18(27)4-2-17(16)11-21;3-2(4,5)1(6)7/h2-5,10-12,19,22H,6-9,13-14H2,1H3,(H,32,37);(H,6,7)/t22-;/m1./s1.
What are the key properties of N-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid?
N-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 726.05 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159390937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).