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

C41H48F3N5O6 — CID 54618009

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

1-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-naphthalen-1-ylurea (PubChem CID 54618009) has the molecular formula C41H48F3N5O6 and a molecular weight of 763.86 g/mol. Its IUPAC name is 1-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-naphthalen-1-ylurea.

Molecular Properties

• Compound Name: 1-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-naphthalen-1-ylurea
• PubChem CID: 54618009
• Molecular Formula: C41H48F3N5O6
• Molecular Weight: 763.86 g/mol
• Exact Mass: 763.36
• IUPAC Name: 1-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-naphthalen-1-ylurea
• SMILES: C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12
• InChI: InChI=1S/C41H48F3N5O6/c1-26-23-49(27(2)25-50)38(51)34-22-32(46-39(52)45-31-17-15-30(16-18-31)41(42,43)44)19-20-36(34)55-28(3)10-7-8-21-54-37(26)24-48(4)40(53)47-35-14-9-12-29-11-5-6-13-33(29)35/h5-6,9,11-20,22,26-28,37,50H,7-8,10,21,23-25H2,1-4H3,(H,47,53)(H2,45,46,52)/t26-,27+,28+,37-/m1/s1
• InChIKey: IGAFMPCGGIEFGT-OWVFQEMGSA-N
• XLogP: 8.46
• TPSA: 132.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.86
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-naphthalen-1-ylurea (CID 54618009) is 1-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-naphthalen-1-ylurea.

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

The canonical SMILES for 1-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-naphthalen-1-ylurea is C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12.

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

The InChIKey is IGAFMPCGGIEFGT-OWVFQEMGSA-N. The full InChI is InChI=1S/C41H48F3N5O6/c1-26-23-49(27(2)25-50)38(51)34-22-32(46-39(52)45-31-17-15-30(16-18-31)41(42,43)44)19-20-36(34)55-28(3)10-7-8-21-54-37(26)24-48(4)40(53)47-35-14-9-12-29-11-5-6-13-33(29)35/h5-6,9,11-20,22,26-28,37,50H,7-8,10,21,23-25H2,1-4H3,(H,47,53)(H2,45,46,52)/t26-,27+,28+,37-/m1/s1.

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

1-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-naphthalen-1-ylurea has a molecular weight of 763.86 g/mol, XLogP of 8.46, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-naphthalen-1-ylurea is sourced from PubChem (CID 54618009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).