N-[6-[[4-[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)acetyl]piperidin-1-yl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2-methoxybenzenesulfonamide

C29H29F6N5O7S — CID 170150188

IUPACN-[6-[[4-[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)acetyl]piperidin-1-yl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2-methoxybenzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)Nc1noc2cc(Cn3cc(N4CCC(C(=O)COC(C(F)(F)F)C(F)(F)F)CC4)cn3)cc(OC)c12
InChIInChI=1S/C29H29F6N5O7S/c1-44-21-5-3-4-6-24(21)48(42,43)38-26-25-22(45-2)11-17(12-23(25)47-37-26)14-40-15-19(13-36-40)39-9-7-18(8-10-39)20(41)16-46-27(28(30,31)32)29(33,34)35/h3-6,11-13,15,18,27H,7-10,14,16H2,1-2H3,(H,37,38)
InChIKeyXDKFOLXFIHPGCC-UHFFFAOYSA-N
MW705.63 g/mol
LogP5.19
Rot. Bonds12

About N-[6-[[4-[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)acetyl]piperidin-1-yl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2-methoxybenzenesulfonamide

N-[6-[[4-[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)acetyl]piperidin-1-yl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2-methoxybenzenesulfonamide (PubChem CID 170150188) has the molecular formula C29H29F6N5O7S and a molecular weight of 705.63 g/mol. Its IUPAC name is N-[6-[[4-[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)acetyl]piperidin-1-yl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[6-[[4-[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)acetyl]piperidin-1-yl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2-methoxybenzenesulfonamide
PubChem CID170150188
Molecular FormulaC29H29F6N5O7S
Molecular Weight705.63 g/mol
Exact Mass705.17
IUPAC NameN-[6-[[4-[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)acetyl]piperidin-1-yl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2-methoxybenzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)Nc1noc2cc(Cn3cc(N4CCC(C(=O)COC(C(F)(F)F)C(F)(F)F)CC4)cn3)cc(OC)c12
InChIInChI=1S/C29H29F6N5O7S/c1-44-21-5-3-4-6-24(21)48(42,43)38-26-25-22(45-2)11-17(12-23(25)47-37-26)14-40-15-19(13-36-40)39-9-7-18(8-10-39)20(41)16-46-27(28(30,31)32)29(33,34)35/h3-6,11-13,15,18,27H,7-10,14,16H2,1-2H3,(H,37,38)
InChIKeyXDKFOLXFIHPGCC-UHFFFAOYSA-N
XLogP5.19
TPSA138.02 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500705.63
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-[6-[[4-[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)acetyl]piperidin-1-yl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2-methoxybenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[[4-[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)acetyl]piperidin-1-yl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2-methoxybenzenesulfonamide?
The IUPAC name of N-[6-[[4-[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)acetyl]piperidin-1-yl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2-methoxybenzenesulfonamide (CID 170150188) is N-[6-[[4-[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)acetyl]piperidin-1-yl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-[6-[[4-[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)acetyl]piperidin-1-yl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2-methoxybenzenesulfonamide?
The canonical SMILES for N-[6-[[4-[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)acetyl]piperidin-1-yl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2-methoxybenzenesulfonamide is COc1ccccc1S(=O)(=O)Nc1noc2cc(Cn3cc(N4CCC(C(=O)COC(C(F)(F)F)C(F)(F)F)CC4)cn3)cc(OC)c12.
What is the InChIKey of N-[6-[[4-[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)acetyl]piperidin-1-yl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2-methoxybenzenesulfonamide?
The InChIKey is XDKFOLXFIHPGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F6N5O7S/c1-44-21-5-3-4-6-24(21)48(42,43)38-26-25-22(45-2)11-17(12-23(25)47-37-26)14-40-15-19(13-36-40)39-9-7-18(8-10-39)20(41)16-46-27(28(30,31)32)29(33,34)35/h3-6,11-13,15,18,27H,7-10,14,16H2,1-2H3,(H,37,38).
What are the key properties of N-[6-[[4-[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)acetyl]piperidin-1-yl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2-methoxybenzenesulfonamide?
N-[6-[[4-[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)acetyl]piperidin-1-yl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2-methoxybenzenesulfonamide has a molecular weight of 705.63 g/mol, XLogP of 5.19, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[4-[4-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)acetyl]piperidin-1-yl]pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 170150188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).