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

C26H25ClF3N5O5S — CID 86609874

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
SMILESCc1ncc2n1C(=O)N(C1CCN(C(=O)[C@@H](CS(=O)(=O)c3ccc4cc(Cl)ccc4c3)NC(=O)C(F)(F)F)CC1)C2
InChIInChI=1S/C26H25ClF3N5O5S/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/h2-5,10-12,19,22H,6-9,13-14H2,1H3,(H,32,37)/t22-/m1/s1
InChIKeyXMXIJQIREFYDMA-JOCHJYFZSA-N
MW612.03 g/mol
LogP3.29
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

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 (PubChem CID 86609874) has the molecular formula C26H25ClF3N5O5S and a molecular weight of 612.03 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.

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
PubChem CID86609874
Molecular FormulaC26H25ClF3N5O5S
Molecular Weight612.03 g/mol
Exact Mass611.12
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
SMILESCc1ncc2n1C(=O)N(C1CCN(C(=O)[C@@H](CS(=O)(=O)c3ccc4cc(Cl)ccc4c3)NC(=O)C(F)(F)F)CC1)C2
InChIInChI=1S/C26H25ClF3N5O5S/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/h2-5,10-12,19,22H,6-9,13-14H2,1H3,(H,32,37)/t22-/m1/s1
InChIKeyXMXIJQIREFYDMA-JOCHJYFZSA-N
XLogP3.29
TPSA121.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.03
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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?
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 (CID 86609874) 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.
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?
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 is Cc1ncc2n1C(=O)N(C1CCN(C(=O)[C@@H](CS(=O)(=O)c3ccc4cc(Cl)ccc4c3)NC(=O)C(F)(F)F)CC1)C2.
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?
The InChIKey is XMXIJQIREFYDMA-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H25ClF3N5O5S/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/h2-5,10-12,19,22H,6-9,13-14H2,1H3,(H,32,37)/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?
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 has a molecular weight of 612.03 g/mol, XLogP of 3.29, 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-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 86609874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).