1-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea

C38H46F6N4O5 — CID 54617892

About 1-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea

1-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 54617892) has the molecular formula C38H46F6N4O5 and a molecular weight of 752.80 g/mol. Its IUPAC name is 1-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea
• PubChem CID: 54617892
• Molecular Formula: C38H46F6N4O5
• Molecular Weight: 752.80 g/mol
• Exact Mass: 752.34
• IUPAC Name: 1-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea
• SMILES: C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C1=O
• InChI: InChI=1S/C38H46F6N4O5/c1-24-20-48(25(2)23-49)35(50)32-19-31(46-36(51)45-30-14-12-29(13-15-30)38(42,43)44)16-17-33(32)53-26(3)7-5-6-18-52-34(24)22-47(4)21-27-8-10-28(11-9-27)37(39,40)41/h8-17,19,24-26,34,49H,5-7,18,20-23H2,1-4H3,(H2,45,46,51)/t24-,25+,26-,34+/m0/s1
• InChIKey: CZGXFYZCYNDJOB-QZCKSCMDSA-N
• XLogP: 8.30
• TPSA: 103.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.80
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea (CID 54617892) is 1-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea is C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C1=O.

What is the InChIKey of 1-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea?

The InChIKey is CZGXFYZCYNDJOB-QZCKSCMDSA-N. The full InChI is InChI=1S/C38H46F6N4O5/c1-24-20-48(25(2)23-49)35(50)32-19-31(46-36(51)45-30-14-12-29(13-15-30)38(42,43)44)16-17-33(32)53-26(3)7-5-6-18-52-34(24)22-47(4)21-27-8-10-28(11-9-27)37(39,40)41/h8-17,19,24-26,34,49H,5-7,18,20-23H2,1-4H3,(H2,45,46,51)/t24-,25+,26-,34+/m0/s1.

What are the key properties of 1-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea?

1-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 752.80 g/mol, XLogP of 8.30, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 54617892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).