1-(difluoromethoxy)-4-methylbenzene;3-(2,6-difluoro-4-methoxyphenyl)-4-[[3-fluoro-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]-methylamino]butanal;N-methylformamide

C34H40F8N4O4 — CID 162437246

IUPAC1-(difluoromethoxy)-4-methylbenzene;3-(2,6-difluoro-4-methoxyphenyl)-4-[[3-fluoro-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]-methylamino]butanal;N-methylformamide
SMILESCNC=O.COc1cc(F)c(C(CC=O)CN(C)c2nc(C3CCN(CC(F)(F)F)CC3)ccc2F)c(F)c1.Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C24H27F6N3O2.C8H8F2O.C2H5NO/c1-32(13-16(7-10-34)22-19(26)11-17(35-2)12-20(22)27)23-18(25)3-4-21(31-23)15-5-8-33(9-6-15)14-24(28,29)30;1-6-2-4-7(5-3-6)11-8(9)10;1-3-2-4/h3-4,10-12,15-16H,5-9,13-14H2,1-2H3;2-5,8H,1H3;2H,1H3,(H,3,4)
InChIKeyMPZDTHLSQRYPKC-UHFFFAOYSA-N
MW720.70 g/mol
LogP7.02
Rot. Bonds12

About 1-(difluoromethoxy)-4-methylbenzene;3-(2,6-difluoro-4-methoxyphenyl)-4-[[3-fluoro-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]-methylamino]butanal;N-methylformamide

1-(difluoromethoxy)-4-methylbenzene;3-(2,6-difluoro-4-methoxyphenyl)-4-[[3-fluoro-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]-methylamino]butanal;N-methylformamide (PubChem CID 162437246) has the molecular formula C34H40F8N4O4 and a molecular weight of 720.70 g/mol. Its IUPAC name is 1-(difluoromethoxy)-4-methylbenzene;3-(2,6-difluoro-4-methoxyphenyl)-4-[[3-fluoro-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]-methylamino]butanal;N-methylformamide.

Molecular Properties

Compound Name1-(difluoromethoxy)-4-methylbenzene;3-(2,6-difluoro-4-methoxyphenyl)-4-[[3-fluoro-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]-methylamino]butanal;N-methylformamide
PubChem CID162437246
Molecular FormulaC34H40F8N4O4
Molecular Weight720.70 g/mol
Exact Mass720.29
IUPAC Name1-(difluoromethoxy)-4-methylbenzene;3-(2,6-difluoro-4-methoxyphenyl)-4-[[3-fluoro-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]-methylamino]butanal;N-methylformamide
SMILESCNC=O.COc1cc(F)c(C(CC=O)CN(C)c2nc(C3CCN(CC(F)(F)F)CC3)ccc2F)c(F)c1.Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C24H27F6N3O2.C8H8F2O.C2H5NO/c1-32(13-16(7-10-34)22-19(26)11-17(35-2)12-20(22)27)23-18(25)3-4-21(31-23)15-5-8-33(9-6-15)14-24(28,29)30;1-6-2-4-7(5-3-6)11-8(9)10;1-3-2-4/h3-4,10-12,15-16H,5-9,13-14H2,1-2H3;2-5,8H,1H3;2H,1H3,(H,3,4)
InChIKeyMPZDTHLSQRYPKC-UHFFFAOYSA-N
XLogP7.02
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.70
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethoxy)-4-methylbenzene;3-(2,6-difluoro-4-methoxyphenyl)-4-[[3-fluoro-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]-methylamino]butanal;N-methylformamide?
The IUPAC name of 1-(difluoromethoxy)-4-methylbenzene;3-(2,6-difluoro-4-methoxyphenyl)-4-[[3-fluoro-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]-methylamino]butanal;N-methylformamide (CID 162437246) is 1-(difluoromethoxy)-4-methylbenzene;3-(2,6-difluoro-4-methoxyphenyl)-4-[[3-fluoro-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]-methylamino]butanal;N-methylformamide.
What is the SMILES notation for 1-(difluoromethoxy)-4-methylbenzene;3-(2,6-difluoro-4-methoxyphenyl)-4-[[3-fluoro-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]-methylamino]butanal;N-methylformamide?
The canonical SMILES for 1-(difluoromethoxy)-4-methylbenzene;3-(2,6-difluoro-4-methoxyphenyl)-4-[[3-fluoro-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]-methylamino]butanal;N-methylformamide is CNC=O.COc1cc(F)c(C(CC=O)CN(C)c2nc(C3CCN(CC(F)(F)F)CC3)ccc2F)c(F)c1.Cc1ccc(OC(F)F)cc1.
What is the InChIKey of 1-(difluoromethoxy)-4-methylbenzene;3-(2,6-difluoro-4-methoxyphenyl)-4-[[3-fluoro-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]-methylamino]butanal;N-methylformamide?
The InChIKey is MPZDTHLSQRYPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F6N3O2.C8H8F2O.C2H5NO/c1-32(13-16(7-10-34)22-19(26)11-17(35-2)12-20(22)27)23-18(25)3-4-21(31-23)15-5-8-33(9-6-15)14-24(28,29)30;1-6-2-4-7(5-3-6)11-8(9)10;1-3-2-4/h3-4,10-12,15-16H,5-9,13-14H2,1-2H3;2-5,8H,1H3;2H,1H3,(H,3,4).
What are the key properties of 1-(difluoromethoxy)-4-methylbenzene;3-(2,6-difluoro-4-methoxyphenyl)-4-[[3-fluoro-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]-methylamino]butanal;N-methylformamide?
1-(difluoromethoxy)-4-methylbenzene;3-(2,6-difluoro-4-methoxyphenyl)-4-[[3-fluoro-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]-methylamino]butanal;N-methylformamide has a molecular weight of 720.70 g/mol, XLogP of 7.02, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethoxy)-4-methylbenzene;3-(2,6-difluoro-4-methoxyphenyl)-4-[[3-fluoro-6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-2-pyridinyl]-methylamino]butanal;N-methylformamide is sourced from PubChem (CID 162437246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).