methyl N-[(12E,15S)-18-chloro-15-[[(E)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate

C28H23Cl2F4N5O4 — CID 88588288

IUPACmethyl N-[(12E,15S)-18-chloro-15-[[(E)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](NC(=O)/C=C/c1c(C(F)(F)F)ccc(Cl)c1F)c1nc-2c(Cl)[nH]1
InChIInChI=1S/C28H23Cl2F4N5O4/c1-43-27(42)35-14-7-8-16-20(13-14)37-21(40)6-4-2-3-5-19(26-38-24(16)25(30)39-26)36-22(41)12-9-15-17(28(32,33)34)10-11-18(29)23(15)31/h2-3,7-13,19H,4-6H2,1H3,(H,35,42)(H,36,41)(H,37,40)(H,38,39)/b3-2+,12-9+/t19-/m0/s1
InChIKeyMHRZAHPFAHBHEL-VOESJSNOSA-N
MW640.42 g/mol
LogP7.27
Rot. Bonds4

About methyl N-[(12E,15S)-18-chloro-15-[[(E)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate

methyl N-[(12E,15S)-18-chloro-15-[[(E)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate (PubChem CID 88588288) has the molecular formula C28H23Cl2F4N5O4 and a molecular weight of 640.42 g/mol. Its IUPAC name is methyl N-[(12E,15S)-18-chloro-15-[[(E)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(12E,15S)-18-chloro-15-[[(E)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate
PubChem CID88588288
Molecular FormulaC28H23Cl2F4N5O4
Molecular Weight640.42 g/mol
Exact Mass639.11
IUPAC Namemethyl N-[(12E,15S)-18-chloro-15-[[(E)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](NC(=O)/C=C/c1c(C(F)(F)F)ccc(Cl)c1F)c1nc-2c(Cl)[nH]1
InChIInChI=1S/C28H23Cl2F4N5O4/c1-43-27(42)35-14-7-8-16-20(13-14)37-21(40)6-4-2-3-5-19(26-38-24(16)25(30)39-26)36-22(41)12-9-15-17(28(32,33)34)10-11-18(29)23(15)31/h2-3,7-13,19H,4-6H2,1H3,(H,35,42)(H,36,41)(H,37,40)(H,38,39)/b3-2+,12-9+/t19-/m0/s1
InChIKeyMHRZAHPFAHBHEL-VOESJSNOSA-N
XLogP7.27
TPSA125.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.42
LogP ≤ 57.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl N-[(12E,15S)-18-chloro-15-[[(E)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(12E,15S)-18-chloro-15-[[(E)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate?
The IUPAC name of methyl N-[(12E,15S)-18-chloro-15-[[(E)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate (CID 88588288) is methyl N-[(12E,15S)-18-chloro-15-[[(E)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[(12E,15S)-18-chloro-15-[[(E)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate?
The canonical SMILES for methyl N-[(12E,15S)-18-chloro-15-[[(E)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](NC(=O)/C=C/c1c(C(F)(F)F)ccc(Cl)c1F)c1nc-2c(Cl)[nH]1.
What is the InChIKey of methyl N-[(12E,15S)-18-chloro-15-[[(E)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate?
The InChIKey is MHRZAHPFAHBHEL-VOESJSNOSA-N. The full InChI is InChI=1S/C28H23Cl2F4N5O4/c1-43-27(42)35-14-7-8-16-20(13-14)37-21(40)6-4-2-3-5-19(26-38-24(16)25(30)39-26)36-22(41)12-9-15-17(28(32,33)34)10-11-18(29)23(15)31/h2-3,7-13,19H,4-6H2,1H3,(H,35,42)(H,36,41)(H,37,40)(H,38,39)/b3-2+,12-9+/t19-/m0/s1.
What are the key properties of methyl N-[(12E,15S)-18-chloro-15-[[(E)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate?
methyl N-[(12E,15S)-18-chloro-15-[[(E)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate has a molecular weight of 640.42 g/mol, XLogP of 7.27, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(12E,15S)-18-chloro-15-[[(E)-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate is sourced from PubChem (CID 88588288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).