1-[[(3S,9S,10S)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea

C38H46F3N5O8 — CID 54618015

About 1-[[(3S,9S,10S)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea

1-[[(3S,9S,10S)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 54618015) has the molecular formula C38H46F3N5O8 and a molecular weight of 757.81 g/mol. Its IUPAC name is 1-[[(3S,9S,10S)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[[(3S,9S,10S)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
• PubChem CID: 54618015
• Molecular Formula: C38H46F3N5O8
• Molecular Weight: 757.81 g/mol
• Exact Mass: 757.33
• IUPAC Name: 1-[[(3S,9S,10S)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
• SMILES: C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2C1=O
• InChI: InChI=1S/C38H46F3N5O8/c1-23-19-46(24(2)21-47)35(48)30-17-28(42-36(49)43-29-13-15-32-33(18-29)53-22-52-32)12-14-31(30)54-25(3)7-5-6-16-51-34(23)20-45(4)37(50)44-27-10-8-26(9-11-27)38(39,40)41/h8-15,17-18,23-25,34,47H,5-7,16,19-22H2,1-4H3,(H,44,50)(H2,42,43,49)/t23-,24+,25-,34+/m0/s1
• InChIKey: WTZUAQXHBGVANS-MEEIBLSFSA-N
• XLogP: 7.04
• TPSA: 150.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.81
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,9S,10S)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[[(3S,9S,10S)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea (CID 54618015) is 1-[[(3S,9S,10S)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[[(3S,9S,10S)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[[(3S,9S,10S)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea is C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccc4c(c3)OCO4)cc2C1=O.

What is the InChIKey of 1-[[(3S,9S,10S)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea?

The InChIKey is WTZUAQXHBGVANS-MEEIBLSFSA-N. The full InChI is InChI=1S/C38H46F3N5O8/c1-23-19-46(24(2)21-47)35(48)30-17-28(42-36(49)43-29-13-15-32-33(18-29)53-22-52-32)12-14-31(30)54-25(3)7-5-6-16-51-34(23)20-45(4)37(50)44-27-10-8-26(9-11-27)38(39,40)41/h8-15,17-18,23-25,34,47H,5-7,16,19-22H2,1-4H3,(H,44,50)(H2,42,43,49)/t23-,24+,25-,34+/m0/s1.

What are the key properties of 1-[[(3S,9S,10S)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea?

1-[[(3S,9S,10S)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 757.81 g/mol, XLogP of 7.04, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3S,9S,10S)-16-(1,3-benzodioxol-5-ylcarbamoylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 54618015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).