methyl N-[(1S,2S)-1-(4-chlorophenyl)-1-(3,5-difluorophenyl)-4-[2-[2-[(7R)-2,6-dioxa-9-azaspiro[4.5]decan-7-yl]ethyl]-3-fluorophenyl]-3-oxobutan-2-yl]carbamate

C33H34ClF3N2O5 — CID 147626994

IUPACmethyl N-[(1S,2S)-1-(4-chlorophenyl)-1-(3,5-difluorophenyl)-4-[2-[2-[(7R)-2,6-dioxa-9-azaspiro[4.5]decan-7-yl]ethyl]-3-fluorophenyl]-3-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Cc1cccc(F)c1CC[C@@H]1CNCC2(CCOC2)O1)[C@@H](c1ccc(Cl)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C33H34ClF3N2O5/c1-42-32(41)39-31(30(20-5-7-23(34)8-6-20)22-13-24(35)16-25(36)14-22)29(40)15-21-3-2-4-28(37)27(21)10-9-26-17-38-18-33(44-26)11-12-43-19-33/h2-8,13-14,16,26,30-31,38H,9-12,15,17-19H2,1H3,(H,39,41)/t26-,30+,31-,33?/m1/s1
InChIKeyGEZFFAUTXKPDLT-ZDXLUROVSA-N
MW631.09 g/mol
LogP5.51
Rot. Bonds10

About methyl N-[(1S,2S)-1-(4-chlorophenyl)-1-(3,5-difluorophenyl)-4-[2-[2-[(7R)-2,6-dioxa-9-azaspiro[4.5]decan-7-yl]ethyl]-3-fluorophenyl]-3-oxobutan-2-yl]carbamate

methyl N-[(1S,2S)-1-(4-chlorophenyl)-1-(3,5-difluorophenyl)-4-[2-[2-[(7R)-2,6-dioxa-9-azaspiro[4.5]decan-7-yl]ethyl]-3-fluorophenyl]-3-oxobutan-2-yl]carbamate (PubChem CID 147626994) has the molecular formula C33H34ClF3N2O5 and a molecular weight of 631.09 g/mol. Its IUPAC name is methyl N-[(1S,2S)-1-(4-chlorophenyl)-1-(3,5-difluorophenyl)-4-[2-[2-[(7R)-2,6-dioxa-9-azaspiro[4.5]decan-7-yl]ethyl]-3-fluorophenyl]-3-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S,2S)-1-(4-chlorophenyl)-1-(3,5-difluorophenyl)-4-[2-[2-[(7R)-2,6-dioxa-9-azaspiro[4.5]decan-7-yl]ethyl]-3-fluorophenyl]-3-oxobutan-2-yl]carbamate
PubChem CID147626994
Molecular FormulaC33H34ClF3N2O5
Molecular Weight631.09 g/mol
Exact Mass630.21
IUPAC Namemethyl N-[(1S,2S)-1-(4-chlorophenyl)-1-(3,5-difluorophenyl)-4-[2-[2-[(7R)-2,6-dioxa-9-azaspiro[4.5]decan-7-yl]ethyl]-3-fluorophenyl]-3-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Cc1cccc(F)c1CC[C@@H]1CNCC2(CCOC2)O1)[C@@H](c1ccc(Cl)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C33H34ClF3N2O5/c1-42-32(41)39-31(30(20-5-7-23(34)8-6-20)22-13-24(35)16-25(36)14-22)29(40)15-21-3-2-4-28(37)27(21)10-9-26-17-38-18-33(44-26)11-12-43-19-33/h2-8,13-14,16,26,30-31,38H,9-12,15,17-19H2,1H3,(H,39,41)/t26-,30+,31-,33?/m1/s1
InChIKeyGEZFFAUTXKPDLT-ZDXLUROVSA-N
XLogP5.51
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.09
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl N-[(1S,2S)-1-(4-chlorophenyl)-1-(3,5-difluorophenyl)-4-[2-[2-[(7R)-2,6-dioxa-9-azaspiro[4.5]decan-7-yl]ethyl]-3-fluorophenyl]-3-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2S)-1-(4-chlorophenyl)-1-(3,5-difluorophenyl)-4-[2-[2-[(7R)-2,6-dioxa-9-azaspiro[4.5]decan-7-yl]ethyl]-3-fluorophenyl]-3-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(1S,2S)-1-(4-chlorophenyl)-1-(3,5-difluorophenyl)-4-[2-[2-[(7R)-2,6-dioxa-9-azaspiro[4.5]decan-7-yl]ethyl]-3-fluorophenyl]-3-oxobutan-2-yl]carbamate (CID 147626994) is methyl N-[(1S,2S)-1-(4-chlorophenyl)-1-(3,5-difluorophenyl)-4-[2-[2-[(7R)-2,6-dioxa-9-azaspiro[4.5]decan-7-yl]ethyl]-3-fluorophenyl]-3-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(1S,2S)-1-(4-chlorophenyl)-1-(3,5-difluorophenyl)-4-[2-[2-[(7R)-2,6-dioxa-9-azaspiro[4.5]decan-7-yl]ethyl]-3-fluorophenyl]-3-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(1S,2S)-1-(4-chlorophenyl)-1-(3,5-difluorophenyl)-4-[2-[2-[(7R)-2,6-dioxa-9-azaspiro[4.5]decan-7-yl]ethyl]-3-fluorophenyl]-3-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)Cc1cccc(F)c1CC[C@@H]1CNCC2(CCOC2)O1)[C@@H](c1ccc(Cl)cc1)c1cc(F)cc(F)c1.
What is the InChIKey of methyl N-[(1S,2S)-1-(4-chlorophenyl)-1-(3,5-difluorophenyl)-4-[2-[2-[(7R)-2,6-dioxa-9-azaspiro[4.5]decan-7-yl]ethyl]-3-fluorophenyl]-3-oxobutan-2-yl]carbamate?
The InChIKey is GEZFFAUTXKPDLT-ZDXLUROVSA-N. The full InChI is InChI=1S/C33H34ClF3N2O5/c1-42-32(41)39-31(30(20-5-7-23(34)8-6-20)22-13-24(35)16-25(36)14-22)29(40)15-21-3-2-4-28(37)27(21)10-9-26-17-38-18-33(44-26)11-12-43-19-33/h2-8,13-14,16,26,30-31,38H,9-12,15,17-19H2,1H3,(H,39,41)/t26-,30+,31-,33?/m1/s1.
What are the key properties of methyl N-[(1S,2S)-1-(4-chlorophenyl)-1-(3,5-difluorophenyl)-4-[2-[2-[(7R)-2,6-dioxa-9-azaspiro[4.5]decan-7-yl]ethyl]-3-fluorophenyl]-3-oxobutan-2-yl]carbamate?
methyl N-[(1S,2S)-1-(4-chlorophenyl)-1-(3,5-difluorophenyl)-4-[2-[2-[(7R)-2,6-dioxa-9-azaspiro[4.5]decan-7-yl]ethyl]-3-fluorophenyl]-3-oxobutan-2-yl]carbamate has a molecular weight of 631.09 g/mol, XLogP of 5.51, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S,2S)-1-(4-chlorophenyl)-1-(3,5-difluorophenyl)-4-[2-[2-[(7R)-2,6-dioxa-9-azaspiro[4.5]decan-7-yl]ethyl]-3-fluorophenyl]-3-oxobutan-2-yl]carbamate is sourced from PubChem (CID 147626994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).