[[2-[3-(hydroxymethyl)piperidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]-(2-sulfamoyl-4-pyridinyl)amino] N-[[4-[[2-[3-(hydroxymethyl)piperidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]sulfonyl]-N-(2,4,4-trimethylpentan-2-yl)carbamate

C45H54F6N10O10S2 — CID 167313511

IUPAC[[2-[3-(hydroxymethyl)piperidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]-(2-sulfamoyl-4-pyridinyl)amino] N-[[4-[[2-[3-(hydroxymethyl)piperidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]sulfonyl]-N-(2,4,4-trimethylpentan-2-yl)carbamate
SMILESCC(C)(C)CC(C)(C)N(C(=O)ON(C(=O)c1cc(C(F)(F)F)cnc1N1CCCC(CO)C1)c1ccnc(S(N)(=O)=O)c1)S(=O)(=O)c1cc(NC(=O)c2cc(C(F)(F)F)cnc2N2CCCC(CO)C2)ccn1
InChIInChI=1S/C45H54F6N10O10S2/c1-42(2,3)26-43(4,5)61(73(69,70)36-18-31(10-12-54-36)57-39(64)33-16-29(44(46,47)48)20-55-37(33)58-14-6-8-27(22-58)24-62)41(66)71-60(32-11-13-53-35(19-32)72(52,67)68)40(65)34-17-30(45(49,50)51)21-56-38(34)59-15-7-9-28(23-59)25-63/h10-13,16-21,27-28,62-63H,6-9,14-15,22-26H2,1-5H3,(H2,52,67,68)(H,54,57,64)
InChIKeyMAUHOCGJKRHUDA-UHFFFAOYSA-N
MW1073.11 g/mol
LogP6.23
Rot. Bonds13

About [[2-[3-(hydroxymethyl)piperidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]-(2-sulfamoyl-4-pyridinyl)amino] N-[[4-[[2-[3-(hydroxymethyl)piperidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]sulfonyl]-N-(2,4,4-trimethylpentan-2-yl)carbamate

[[2-[3-(hydroxymethyl)piperidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]-(2-sulfamoyl-4-pyridinyl)amino] N-[[4-[[2-[3-(hydroxymethyl)piperidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]sulfonyl]-N-(2,4,4-trimethylpentan-2-yl)carbamate (PubChem CID 167313511) has the molecular formula C45H54F6N10O10S2 and a molecular weight of 1073.11 g/mol. Its IUPAC name is [[2-[3-(hydroxymethyl)piperidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]-(2-sulfamoyl-4-pyridinyl)amino] N-[[4-[[2-[3-(hydroxymethyl)piperidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]sulfonyl]-N-(2,4,4-trimethylpentan-2-yl)carbamate.

Molecular Properties

Compound Name[[2-[3-(hydroxymethyl)piperidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]-(2-sulfamoyl-4-pyridinyl)amino] N-[[4-[[2-[3-(hydroxymethyl)piperidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]sulfonyl]-N-(2,4,4-trimethylpentan-2-yl)carbamate
PubChem CID167313511
Molecular FormulaC45H54F6N10O10S2
Molecular Weight1073.11 g/mol
Exact Mass1072.34
IUPAC Name[[2-[3-(hydroxymethyl)piperidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]-(2-sulfamoyl-4-pyridinyl)amino] N-[[4-[[2-[3-(hydroxymethyl)piperidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]sulfonyl]-N-(2,4,4-trimethylpentan-2-yl)carbamate
SMILESCC(C)(C)CC(C)(C)N(C(=O)ON(C(=O)c1cc(C(F)(F)F)cnc1N1CCCC(CO)C1)c1ccnc(S(N)(=O)=O)c1)S(=O)(=O)c1cc(NC(=O)c2cc(C(F)(F)F)cnc2N2CCCC(CO)C2)ccn1
InChIInChI=1S/C45H54F6N10O10S2/c1-42(2,3)26-43(4,5)61(73(69,70)36-18-31(10-12-54-36)57-39(64)33-16-29(44(46,47)48)20-55-37(33)58-14-6-8-27(22-58)24-62)41(66)71-60(32-11-13-53-35(19-32)72(52,67)68)40(65)34-17-30(45(49,50)51)21-56-38(34)59-15-7-9-28(23-59)25-63/h10-13,16-21,27-28,62-63H,6-9,14-15,22-26H2,1-5H3,(H2,52,67,68)(H,54,57,64)
InChIKeyMAUHOCGJKRHUDA-UHFFFAOYSA-N
XLogP6.23
TPSA271.75 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001073.11
LogP ≤ 56.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[2-[3-(hydroxymethyl)piperidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]-(2-sulfamoyl-4-pyridinyl)amino] N-[[4-[[2-[3-(hydroxymethyl)piperidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]sulfonyl]-N-(2,4,4-trimethylpentan-2-yl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[2-[3-(hydroxymethyl)piperidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]-(2-sulfamoyl-4-pyridinyl)amino] N-[[4-[[2-[3-(hydroxymethyl)piperidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]sulfonyl]-N-(2,4,4-trimethylpentan-2-yl)carbamate?
The IUPAC name of [[2-[3-(hydroxymethyl)piperidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]-(2-sulfamoyl-4-pyridinyl)amino] N-[[4-[[2-[3-(hydroxymethyl)piperidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]sulfonyl]-N-(2,4,4-trimethylpentan-2-yl)carbamate (CID 167313511) is [[2-[3-(hydroxymethyl)piperidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]-(2-sulfamoyl-4-pyridinyl)amino] N-[[4-[[2-[3-(hydroxymethyl)piperidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]sulfonyl]-N-(2,4,4-trimethylpentan-2-yl)carbamate.
What is the SMILES notation for [[2-[3-(hydroxymethyl)piperidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]-(2-sulfamoyl-4-pyridinyl)amino] N-[[4-[[2-[3-(hydroxymethyl)piperidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]sulfonyl]-N-(2,4,4-trimethylpentan-2-yl)carbamate?
The canonical SMILES for [[2-[3-(hydroxymethyl)piperidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]-(2-sulfamoyl-4-pyridinyl)amino] N-[[4-[[2-[3-(hydroxymethyl)piperidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]sulfonyl]-N-(2,4,4-trimethylpentan-2-yl)carbamate is CC(C)(C)CC(C)(C)N(C(=O)ON(C(=O)c1cc(C(F)(F)F)cnc1N1CCCC(CO)C1)c1ccnc(S(N)(=O)=O)c1)S(=O)(=O)c1cc(NC(=O)c2cc(C(F)(F)F)cnc2N2CCCC(CO)C2)ccn1.
What is the InChIKey of [[2-[3-(hydroxymethyl)piperidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]-(2-sulfamoyl-4-pyridinyl)amino] N-[[4-[[2-[3-(hydroxymethyl)piperidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]sulfonyl]-N-(2,4,4-trimethylpentan-2-yl)carbamate?
The InChIKey is MAUHOCGJKRHUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54F6N10O10S2/c1-42(2,3)26-43(4,5)61(73(69,70)36-18-31(10-12-54-36)57-39(64)33-16-29(44(46,47)48)20-55-37(33)58-14-6-8-27(22-58)24-62)41(66)71-60(32-11-13-53-35(19-32)72(52,67)68)40(65)34-17-30(45(49,50)51)21-56-38(34)59-15-7-9-28(23-59)25-63/h10-13,16-21,27-28,62-63H,6-9,14-15,22-26H2,1-5H3,(H2,52,67,68)(H,54,57,64).
What are the key properties of [[2-[3-(hydroxymethyl)piperidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]-(2-sulfamoyl-4-pyridinyl)amino] N-[[4-[[2-[3-(hydroxymethyl)piperidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]sulfonyl]-N-(2,4,4-trimethylpentan-2-yl)carbamate?
[[2-[3-(hydroxymethyl)piperidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]-(2-sulfamoyl-4-pyridinyl)amino] N-[[4-[[2-[3-(hydroxymethyl)piperidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]sulfonyl]-N-(2,4,4-trimethylpentan-2-yl)carbamate has a molecular weight of 1073.11 g/mol, XLogP of 6.23, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[3-(hydroxymethyl)piperidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]-(2-sulfamoyl-4-pyridinyl)amino] N-[[4-[[2-[3-(hydroxymethyl)piperidin-1-yl]-5-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]sulfonyl]-N-(2,4,4-trimethylpentan-2-yl)carbamate is sourced from PubChem (CID 167313511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).