N-propan-2-yl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoyl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid

C28H34F3N3O6S — CID 163336564

IUPACN-propan-2-yl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoyl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)C1CCCN(C(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)CCCC4)cc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H33N3O4S.C2HF3O2/c1-18(2)27-25(30)22-8-5-15-29(17-22)26(31)20-9-12-23(13-10-20)28-34(32,33)24-14-11-19-6-3-4-7-21(19)16-24;3-2(4,5)1(6)7/h9-14,16,18,22,28H,3-8,15,17H2,1-2H3,(H,27,30);(H,6,7)
InChIKeyNMETWXUJSROAOZ-UHFFFAOYSA-N
MW597.66 g/mol
LogP4.38
Rot. Bonds6

About N-propan-2-yl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoyl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid

N-propan-2-yl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoyl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 163336564) has the molecular formula C28H34F3N3O6S and a molecular weight of 597.66 g/mol. Its IUPAC name is N-propan-2-yl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoyl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-propan-2-yl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoyl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID163336564
Molecular FormulaC28H34F3N3O6S
Molecular Weight597.66 g/mol
Exact Mass597.21
IUPAC NameN-propan-2-yl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoyl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)C1CCCN(C(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)CCCC4)cc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H33N3O4S.C2HF3O2/c1-18(2)27-25(30)22-8-5-15-29(17-22)26(31)20-9-12-23(13-10-20)28-34(32,33)24-14-11-19-6-3-4-7-21(19)16-24;3-2(4,5)1(6)7/h9-14,16,18,22,28H,3-8,15,17H2,1-2H3,(H,27,30);(H,6,7)
InChIKeyNMETWXUJSROAOZ-UHFFFAOYSA-N
XLogP4.38
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.66
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoyl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-propan-2-yl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoyl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 163336564) is N-propan-2-yl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoyl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-propan-2-yl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoyl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-propan-2-yl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoyl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid is CC(C)NC(=O)C1CCCN(C(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)CCCC4)cc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-propan-2-yl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoyl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is NMETWXUJSROAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4S.C2HF3O2/c1-18(2)27-25(30)22-8-5-15-29(17-22)26(31)20-9-12-23(13-10-20)28-34(32,33)24-14-11-19-6-3-4-7-21(19)16-24;3-2(4,5)1(6)7/h9-14,16,18,22,28H,3-8,15,17H2,1-2H3,(H,27,30);(H,6,7).
What are the key properties of N-propan-2-yl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoyl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid?
N-propan-2-yl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoyl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 597.66 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoyl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 163336564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).