1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;1-cyclopropyl-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

C57H65F12N5O13S2 — CID 157218763

IUPAC1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;1-cyclopropyl-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NOC1CCCCO1)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cn3)cc2)CCN(C2CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cn3)cc2)CCN(C2CC2)CC1
InChIInChI=1S/C29H36F3N3O5S.C24H27F3N2O4S.2C2HF3O2/c30-29(31,32)14-3-4-21-6-13-25(33-20-21)22-7-11-24(12-8-22)41(37,38)28(15-17-35(18-16-28)23-9-10-23)27(36)34-40-26-5-1-2-19-39-26;25-24(26,27)11-1-2-17-3-10-21(28-16-17)18-4-8-20(9-5-18)34(32,33)23(22(30)31)12-14-29(15-13-23)19-6-7-19;2*3-2(4,5)1(6)7/h6-8,11-13,20,23,26H,1-5,9-10,14-19H2,(H,34,36);3-5,8-10,16,19H,1-2,6-7,11-15H2,(H,30,31);2*(H,6,7)
InChIKeyHKWPAVMSGSAQCH-UHFFFAOYSA-N
MW1320.28 g/mol
LogP10.73
Rot. Bonds18

About 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;1-cyclopropyl-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;1-cyclopropyl-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 157218763) has the molecular formula C57H65F12N5O13S2 and a molecular weight of 1320.28 g/mol. Its IUPAC name is 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;1-cyclopropyl-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;1-cyclopropyl-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID157218763
Molecular FormulaC57H65F12N5O13S2
Molecular Weight1320.28 g/mol
Exact Mass1319.38
IUPAC Name1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;1-cyclopropyl-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NOC1CCCCO1)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cn3)cc2)CCN(C2CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cn3)cc2)CCN(C2CC2)CC1
InChIInChI=1S/C29H36F3N3O5S.C24H27F3N2O4S.2C2HF3O2/c30-29(31,32)14-3-4-21-6-13-25(33-20-21)22-7-11-24(12-8-22)41(37,38)28(15-17-35(18-16-28)23-9-10-23)27(36)34-40-26-5-1-2-19-39-26;25-24(26,27)11-1-2-17-3-10-21(28-16-17)18-4-8-20(9-5-18)34(32,33)23(22(30)31)12-14-29(15-13-23)19-6-7-19;2*3-2(4,5)1(6)7/h6-8,11-13,20,23,26H,1-5,9-10,14-19H2,(H,34,36);3-5,8-10,16,19H,1-2,6-7,11-15H2,(H,30,31);2*(H,6,7)
InChIKeyHKWPAVMSGSAQCH-UHFFFAOYSA-N
XLogP10.73
TPSA260.00 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001320.28
LogP ≤ 510.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;1-cyclopropyl-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)pyridin-2-yl]phenyl]sulfonyloxane-4-carboxamide
CID 58623051
1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyridin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
CID 58623082
1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)pyridin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
CID 58623087
1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyridin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
CID 58623109
1-ethyl-N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)pyridin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
CID 58623116
1-Cyclopropyl-4-{4-[5-(3,3,4,4,4-pentafluoro-butyl)-pyrazin-2-yl]-benzenesulfonyl}-piperidine-4-carboxylic acid (tetrahydro-pyran-2-yloxy)-amide
CID 58623136
1-(2-methoxyethyl)-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)pyridin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
CID 58623226
[4-({4-[5-(3, 3, 4, 4, 4-pentafluorobutyl)(2-pyridyl)]phenyl}sulfonyl)perhydro-2H-pyran-4-yl]-N-perhydro-2H-pyran-2-yloxycarboxamide
CID 58623247
1-cyclopropyl-4-[4-[5-(3,3-difluorobutyl)pyrazin-2-yl]phenyl]sulfonyl-N-(oxan-2-yloxy)piperidine-4-carboxamide
CID 58623267
1-(2-methoxyethyl)-N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)pyridin-2-yl]phenyl]sulfonylpiperidine-4-carboxamide
CID 58623272
1-cyclopropyl-4-[methylidene-oxo-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]-lambda6-sulfanyl]-N-(oxan-2-yloxy)piperidine-4-carboxamide
CID 142845811
1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(3,3,4,4,4-pentafluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;ethane
CID 142845822

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;1-cyclopropyl-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;1-cyclopropyl-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (CID 157218763) is 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;1-cyclopropyl-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;1-cyclopropyl-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;1-cyclopropyl-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is O=C(NOC1CCCCO1)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cn3)cc2)CCN(C2CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cn3)cc2)CCN(C2CC2)CC1.
What is the InChIKey of 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;1-cyclopropyl-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HKWPAVMSGSAQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N3O5S.C24H27F3N2O4S.2C2HF3O2/c30-29(31,32)14-3-4-21-6-13-25(33-20-21)22-7-11-24(12-8-22)41(37,38)28(15-17-35(18-16-28)23-9-10-23)27(36)34-40-26-5-1-2-19-39-26;25-24(26,27)11-1-2-17-3-10-21(28-16-17)18-4-8-20(9-5-18)34(32,33)23(22(30)31)12-14-29(15-13-23)19-6-7-19;2*3-2(4,5)1(6)7/h6-8,11-13,20,23,26H,1-5,9-10,14-19H2,(H,34,36);3-5,8-10,16,19H,1-2,6-7,11-15H2,(H,30,31);2*(H,6,7).
What are the key properties of 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;1-cyclopropyl-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;1-cyclopropyl-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1320.28 g/mol, XLogP of 10.73, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-(oxan-2-yloxy)-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxamide;1-cyclopropyl-4-[4-[5-(4,4,4-trifluorobutyl)-2-pyridinyl]phenyl]sulfonylpiperidine-4-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 157218763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).