N-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C32H26F2N6O3S — CID 15940555

IUPACN-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESO=C(Nc1ccc(CN2CCC(F)(F)CC2)cc1)c1sc2ncnc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C32H26F2N6O3S/c33-32(34)14-16-39(17-15-32)18-20-6-8-21(9-7-20)37-29(41)27-26-25-28(35-19-36-30(25)44-27)40(31(42)38-26)22-10-12-24(13-11-22)43-23-4-2-1-3-5-23/h1-13,19H,14-18H2,(H,37,41)(H,38,42)
InChIKeyJFNOTWWYTPGUAP-UHFFFAOYSA-N
MW612.66 g/mol
LogP7.65
Rot. Bonds7

About N-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

N-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 15940555) has the molecular formula C32H26F2N6O3S and a molecular weight of 612.66 g/mol. Its IUPAC name is N-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID15940555
Molecular FormulaC32H26F2N6O3S
Molecular Weight612.66 g/mol
Exact Mass612.18
IUPAC NameN-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESO=C(Nc1ccc(CN2CCC(F)(F)CC2)cc1)c1sc2ncnc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C32H26F2N6O3S/c33-32(34)14-16-39(17-15-32)18-20-6-8-21(9-7-20)37-29(41)27-26-25-28(35-19-36-30(25)44-27)40(31(42)38-26)22-10-12-24(13-11-22)43-23-4-2-1-3-5-23/h1-13,19H,14-18H2,(H,37,41)(H,38,42)
InChIKeyJFNOTWWYTPGUAP-UHFFFAOYSA-N
XLogP7.65
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.66
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of N-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 15940555) is N-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for N-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for N-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is O=C(Nc1ccc(CN2CCC(F)(F)CC2)cc1)c1sc2ncnc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of N-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is JFNOTWWYTPGUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F2N6O3S/c33-32(34)14-16-39(17-15-32)18-20-6-8-21(9-7-20)37-29(41)27-26-25-28(35-19-36-30(25)44-27)40(31(42)38-26)22-10-12-24(13-11-22)43-23-4-2-1-3-5-23/h1-13,19H,14-18H2,(H,37,41)(H,38,42).
What are the key properties of N-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
N-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 612.66 g/mol, XLogP of 7.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 15940555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).