3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)aniline

C46H53F5N6O4 — CID 172675525

About 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)aniline

3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)aniline (PubChem CID 172675525) has the molecular formula C46H53F5N6O4 and a molecular weight of 848.96 g/mol. Its IUPAC name is 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)aniline
• PubChem CID: 172675525
• Molecular Formula: C46H53F5N6O4
• Molecular Weight: 848.96 g/mol
• Exact Mass: 848.40
• IUPAC Name: 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)aniline
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(C3Cc4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CC6CCC(C5)N6)c4C(C)O3)c2F)cc1
• InChI: InChI=1S/C46H53F5N6O4/c1-27-18-37(55(21-29-6-12-34(58-3)13-7-29)22-30-8-14-35(59-4)15-9-30)42(48)40(41(27)46(49,50)51)38-19-36-39(28(2)61-38)43(56-24-32-10-11-33(25-56)52-32)54-44(53-36)60-26-45-16-5-17-57(45)23-31(47)20-45/h6-9,12-15,18,28,31-33,38,52H,5,10-11,16-17,19-26H2,1-4H3/t28?,31-,32?,33?,38?,45+/m1/s1
• InChIKey: JKZLIUFMBICAJO-ZIOITWEHSA-N
• XLogP: 8.44
• TPSA: 84.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.96
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)aniline?

The IUPAC name of 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)aniline (CID 172675525) is 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)aniline.

What is the SMILES notation for 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)aniline?

The canonical SMILES for 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)aniline is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(C3Cc4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CC6CCC(C5)N6)c4C(C)O3)c2F)cc1.

What is the InChIKey of 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)aniline?

The InChIKey is JKZLIUFMBICAJO-ZIOITWEHSA-N. The full InChI is InChI=1S/C46H53F5N6O4/c1-27-18-37(55(21-29-6-12-34(58-3)13-7-29)22-30-8-14-35(59-4)15-9-30)42(48)40(41(27)46(49,50)51)38-19-36-39(28(2)61-38)43(56-24-32-10-11-33(25-56)52-32)54-44(53-36)60-26-45-16-5-17-57(45)23-31(47)20-45/h6-9,12-15,18,28,31-33,38,52H,5,10-11,16-17,19-26H2,1-4H3/t28?,31-,32?,33?,38?,45+/m1/s1.

What are the key properties of 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)aniline?

3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)aniline has a molecular weight of 848.96 g/mol, XLogP of 8.44, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 172675525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).