methyl N-[4-[2-[(3S)-7-[3-chloro-2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate

C27H23ClF4N4O4 — CID 162684089

IUPACmethyl N-[4-[2-[(3S)-7-[3-chloro-2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cnc([C@@H]3CCC4CC(c5c(OCC(F)(F)F)ccc(Cl)c5F)=CC(=O)N43)[nH]2)cc1
InChIInChI=1S/C27H23ClF4N4O4/c1-39-26(38)34-16-4-2-14(3-5-16)19-12-33-25(35-19)20-8-6-17-10-15(11-22(37)36(17)20)23-21(40-13-27(30,31)32)9-7-18(28)24(23)29/h2-5,7,9,11-12,17,20H,6,8,10,13H2,1H3,(H,33,35)(H,34,38)/t17?,20-/m0/s1
InChIKeyXOZNFJPIYVLVTF-OZBJMMHXSA-N
MW578.95 g/mol
LogP6.51
Rot. Bonds6

About methyl N-[4-[2-[(3S)-7-[3-chloro-2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate

methyl N-[4-[2-[(3S)-7-[3-chloro-2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate (PubChem CID 162684089) has the molecular formula C27H23ClF4N4O4 and a molecular weight of 578.95 g/mol. Its IUPAC name is methyl N-[4-[2-[(3S)-7-[3-chloro-2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[2-[(3S)-7-[3-chloro-2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate
PubChem CID162684089
Molecular FormulaC27H23ClF4N4O4
Molecular Weight578.95 g/mol
Exact Mass578.13
IUPAC Namemethyl N-[4-[2-[(3S)-7-[3-chloro-2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cnc([C@@H]3CCC4CC(c5c(OCC(F)(F)F)ccc(Cl)c5F)=CC(=O)N43)[nH]2)cc1
InChIInChI=1S/C27H23ClF4N4O4/c1-39-26(38)34-16-4-2-14(3-5-16)19-12-33-25(35-19)20-8-6-17-10-15(11-22(37)36(17)20)23-21(40-13-27(30,31)32)9-7-18(28)24(23)29/h2-5,7,9,11-12,17,20H,6,8,10,13H2,1H3,(H,33,35)(H,34,38)/t17?,20-/m0/s1
InChIKeyXOZNFJPIYVLVTF-OZBJMMHXSA-N
XLogP6.51
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.95
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl N-[4-[2-[(3S)-7-[3-chloro-2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate with MolForge

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Related Compounds

CID 53358827
CID 53358827
CID 66744041
CID 66744041
CID 134131541
CID 134131541
CID 66744945
CID 66744945
CID 71260445
CID 71260445
CID 162684037
CID 162684037
CID 162684388
CID 162684388
CID 162684509
CID 162684509
CID 162684578
CID 162684578
CID 162684737
CID 162684737
CID 169082545
CID 169082545
CID 169429004
CID 169429004

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[2-[(3S)-7-[3-chloro-2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[2-[(3S)-7-[3-chloro-2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate (CID 162684089) is methyl N-[4-[2-[(3S)-7-[3-chloro-2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[2-[(3S)-7-[3-chloro-2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[2-[(3S)-7-[3-chloro-2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2cnc([C@@H]3CCC4CC(c5c(OCC(F)(F)F)ccc(Cl)c5F)=CC(=O)N43)[nH]2)cc1.
What is the InChIKey of methyl N-[4-[2-[(3S)-7-[3-chloro-2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate?
The InChIKey is XOZNFJPIYVLVTF-OZBJMMHXSA-N. The full InChI is InChI=1S/C27H23ClF4N4O4/c1-39-26(38)34-16-4-2-14(3-5-16)19-12-33-25(35-19)20-8-6-17-10-15(11-22(37)36(17)20)23-21(40-13-27(30,31)32)9-7-18(28)24(23)29/h2-5,7,9,11-12,17,20H,6,8,10,13H2,1H3,(H,33,35)(H,34,38)/t17?,20-/m0/s1.
What are the key properties of methyl N-[4-[2-[(3S)-7-[3-chloro-2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate?
methyl N-[4-[2-[(3S)-7-[3-chloro-2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate has a molecular weight of 578.95 g/mol, XLogP of 6.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[2-[(3S)-7-[3-chloro-2-fluoro-6-(2,2,2-trifluoroethoxy)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]phenyl]carbamate is sourced from PubChem (CID 162684089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).