[(3S,6R)-6-[2-[3-fluoro-5-[(4S)-4-(4-fluorophenyl)-2-oxo-4-[5-(trifluoromethyl)-3-pyridinyl]butyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate

C32H31F8N3O4 — CID 161176207

IUPAC[(3S,6R)-6-[2-[3-fluoro-5-[(4S)-4-(4-fluorophenyl)-2-oxo-4-[5-(trifluoromethyl)-3-pyridinyl]butyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate
SMILESO=C(Cc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)CCC(F)(F)F)CO1)C[C@@H](c1ccc(F)cc1)c1cncc(C(F)(F)F)c1
InChIInChI=1S/C32H31F8N3O4/c33-23-3-1-19(2-4-23)28(20-9-22(14-41-12-20)32(38,39)40)11-25(44)10-21-13-42-16-29(34)27(21)6-5-26-15-43-24(17-46-26)18-47-30(45)7-8-31(35,36)37/h1-4,9,12-14,16,24,26,28,43H,5-8,10-11,15,17-18H2/t24-,26+,28-/m0/s1
InChIKeyURVPORWRXYDNMO-YIOBJHAYSA-N
MW673.60 g/mol
LogP6.28
Rot. Bonds13

About [(3S,6R)-6-[2-[3-fluoro-5-[(4S)-4-(4-fluorophenyl)-2-oxo-4-[5-(trifluoromethyl)-3-pyridinyl]butyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate

[(3S,6R)-6-[2-[3-fluoro-5-[(4S)-4-(4-fluorophenyl)-2-oxo-4-[5-(trifluoromethyl)-3-pyridinyl]butyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate (PubChem CID 161176207) has the molecular formula C32H31F8N3O4 and a molecular weight of 673.60 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[3-fluoro-5-[(4S)-4-(4-fluorophenyl)-2-oxo-4-[5-(trifluoromethyl)-3-pyridinyl]butyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate.

Molecular Properties

Compound Name[(3S,6R)-6-[2-[3-fluoro-5-[(4S)-4-(4-fluorophenyl)-2-oxo-4-[5-(trifluoromethyl)-3-pyridinyl]butyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate
PubChem CID161176207
Molecular FormulaC32H31F8N3O4
Molecular Weight673.60 g/mol
Exact Mass673.22
IUPAC Name[(3S,6R)-6-[2-[3-fluoro-5-[(4S)-4-(4-fluorophenyl)-2-oxo-4-[5-(trifluoromethyl)-3-pyridinyl]butyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate
SMILESO=C(Cc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)CCC(F)(F)F)CO1)C[C@@H](c1ccc(F)cc1)c1cncc(C(F)(F)F)c1
InChIInChI=1S/C32H31F8N3O4/c33-23-3-1-19(2-4-23)28(20-9-22(14-41-12-20)32(38,39)40)11-25(44)10-21-13-42-16-29(34)27(21)6-5-26-15-43-24(17-46-26)18-47-30(45)7-8-31(35,36)37/h1-4,9,12-14,16,24,26,28,43H,5-8,10-11,15,17-18H2/t24-,26+,28-/m0/s1
InChIKeyURVPORWRXYDNMO-YIOBJHAYSA-N
XLogP6.28
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.60
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3S,6R)-6-[2-[3-fluoro-5-[(4S)-4-(4-fluorophenyl)-2-oxo-4-[5-(trifluoromethyl)-3-pyridinyl]butyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate with MolForge

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Launch Full Analysis

Related Compounds

[(3S,6R)-6-[2-[3-fluoro-5-[(4S)-4-(4-fluorophenyl)-2-oxo-4-[2-(trifluoromethyl)phenyl]butyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate
CID 159529196
[(3S,6R)-6-[2-[3-[(3S)-3-amino-4-naphthalen-1-yl-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate
CID 159853451
[(3S,6R)-6-[2-[3-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl butanoate
CID 161198714
[(3S,6S)-6-[[3-[(3S)-3-amino-4,4-bis(4-fluorophenyl)-2-oxobutyl]-5-fluoro-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate
CID 162215834
[(3S,6R)-6-[2-[2-[(3S)-3-amino-4,4-bis(3-fluorophenyl)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate
CID 158722421
[(3S,6R)-6-[2-[3-[[(3S)-3-(2,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 73438399
[(3S,6R)-6-[2-[3-fluoro-5-[[(3S)-3-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 90076532
[(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 86578043
[(3S,6R)-6-[2-[3-[[(3R)-3-(4-chloro-3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 73437801
[(3S,6R)-6-[2-[2-fluoro-6-[(3S,4R)-4-(4-fluorophenyl)-3-(methoxycarbonylamino)-4-(3-methoxyphenyl)-2-oxobutyl]phenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate
CID 161164726
[(3S,6R)-6-[2-[3-(3,3-diphenylpropanoylamino)-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 73438343
[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(1-hydroxybutan-2-yl)carbamate
CID 73437690

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[3-fluoro-5-[(4S)-4-(4-fluorophenyl)-2-oxo-4-[5-(trifluoromethyl)-3-pyridinyl]butyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate?
The IUPAC name of [(3S,6R)-6-[2-[3-fluoro-5-[(4S)-4-(4-fluorophenyl)-2-oxo-4-[5-(trifluoromethyl)-3-pyridinyl]butyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate (CID 161176207) is [(3S,6R)-6-[2-[3-fluoro-5-[(4S)-4-(4-fluorophenyl)-2-oxo-4-[5-(trifluoromethyl)-3-pyridinyl]butyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate.
What is the SMILES notation for [(3S,6R)-6-[2-[3-fluoro-5-[(4S)-4-(4-fluorophenyl)-2-oxo-4-[5-(trifluoromethyl)-3-pyridinyl]butyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate?
The canonical SMILES for [(3S,6R)-6-[2-[3-fluoro-5-[(4S)-4-(4-fluorophenyl)-2-oxo-4-[5-(trifluoromethyl)-3-pyridinyl]butyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate is O=C(Cc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)CCC(F)(F)F)CO1)C[C@@H](c1ccc(F)cc1)c1cncc(C(F)(F)F)c1.
What is the InChIKey of [(3S,6R)-6-[2-[3-fluoro-5-[(4S)-4-(4-fluorophenyl)-2-oxo-4-[5-(trifluoromethyl)-3-pyridinyl]butyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate?
The InChIKey is URVPORWRXYDNMO-YIOBJHAYSA-N. The full InChI is InChI=1S/C32H31F8N3O4/c33-23-3-1-19(2-4-23)28(20-9-22(14-41-12-20)32(38,39)40)11-25(44)10-21-13-42-16-29(34)27(21)6-5-26-15-43-24(17-46-26)18-47-30(45)7-8-31(35,36)37/h1-4,9,12-14,16,24,26,28,43H,5-8,10-11,15,17-18H2/t24-,26+,28-/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[3-fluoro-5-[(4S)-4-(4-fluorophenyl)-2-oxo-4-[5-(trifluoromethyl)-3-pyridinyl]butyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate?
[(3S,6R)-6-[2-[3-fluoro-5-[(4S)-4-(4-fluorophenyl)-2-oxo-4-[5-(trifluoromethyl)-3-pyridinyl]butyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate has a molecular weight of 673.60 g/mol, XLogP of 6.28, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[2-[3-fluoro-5-[(4S)-4-(4-fluorophenyl)-2-oxo-4-[5-(trifluoromethyl)-3-pyridinyl]butyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate is sourced from PubChem (CID 161176207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).