[(3S,6R)-6-[2-[3-[[(3R)-3-(3-chloro-4-methoxyphenyl)-3-phenylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid

C31H33ClF4N4O5 — CID 122613696

IUPAC[(3S,6R)-6-[2-[3-[[(3R)-3-(3-chloro-4-methoxyphenyl)-3-phenylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid
SMILESCOc1ccc([C@H](CC(=O)Nc2cncc(F)c2CC[C@@H]2CN[C@@H](CN(CC(F)(F)F)C(=O)O)CO2)c2ccccc2)cc1Cl
InChIInChI=1S/C31H33ClF4N4O5/c1-44-28-10-7-20(11-25(28)32)24(19-5-3-2-4-6-19)12-29(41)39-27-15-37-14-26(33)23(27)9-8-22-13-38-21(17-45-22)16-40(30(42)43)18-31(34,35)36/h2-7,10-11,14-15,21-22,24,38H,8-9,12-13,16-18H2,1H3,(H,39,41)(H,42,43)/t21-,22+,24+/m0/s1
InChIKeyDTWINNHJNSRWCJ-WMTXJRDZSA-N
MW653.07 g/mol
LogP5.88
Rot. Bonds12

About [(3S,6R)-6-[2-[3-[[(3R)-3-(3-chloro-4-methoxyphenyl)-3-phenylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid

[(3S,6R)-6-[2-[3-[[(3R)-3-(3-chloro-4-methoxyphenyl)-3-phenylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid (PubChem CID 122613696) has the molecular formula C31H33ClF4N4O5 and a molecular weight of 653.07 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[3-[[(3R)-3-(3-chloro-4-methoxyphenyl)-3-phenylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid.

Molecular Properties

Compound Name[(3S,6R)-6-[2-[3-[[(3R)-3-(3-chloro-4-methoxyphenyl)-3-phenylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid
PubChem CID122613696
Molecular FormulaC31H33ClF4N4O5
Molecular Weight653.07 g/mol
Exact Mass652.21
IUPAC Name[(3S,6R)-6-[2-[3-[[(3R)-3-(3-chloro-4-methoxyphenyl)-3-phenylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid
SMILESCOc1ccc([C@H](CC(=O)Nc2cncc(F)c2CC[C@@H]2CN[C@@H](CN(CC(F)(F)F)C(=O)O)CO2)c2ccccc2)cc1Cl
InChIInChI=1S/C31H33ClF4N4O5/c1-44-28-10-7-20(11-25(28)32)24(19-5-3-2-4-6-19)12-29(41)39-27-15-37-14-26(33)23(27)9-8-22-13-38-21(17-45-22)16-40(30(42)43)18-31(34,35)36/h2-7,10-11,14-15,21-22,24,38H,8-9,12-13,16-18H2,1H3,(H,39,41)(H,42,43)/t21-,22+,24+/m0/s1
InChIKeyDTWINNHJNSRWCJ-WMTXJRDZSA-N
XLogP5.88
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.07
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[3-[[(3R)-3-(3-chloro-4-methoxyphenyl)-3-phenylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid?
The IUPAC name of [(3S,6R)-6-[2-[3-[[(3R)-3-(3-chloro-4-methoxyphenyl)-3-phenylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid (CID 122613696) is [(3S,6R)-6-[2-[3-[[(3R)-3-(3-chloro-4-methoxyphenyl)-3-phenylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid.
What is the SMILES notation for [(3S,6R)-6-[2-[3-[[(3R)-3-(3-chloro-4-methoxyphenyl)-3-phenylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid?
The canonical SMILES for [(3S,6R)-6-[2-[3-[[(3R)-3-(3-chloro-4-methoxyphenyl)-3-phenylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid is COc1ccc([C@H](CC(=O)Nc2cncc(F)c2CC[C@@H]2CN[C@@H](CN(CC(F)(F)F)C(=O)O)CO2)c2ccccc2)cc1Cl.
What is the InChIKey of [(3S,6R)-6-[2-[3-[[(3R)-3-(3-chloro-4-methoxyphenyl)-3-phenylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid?
The InChIKey is DTWINNHJNSRWCJ-WMTXJRDZSA-N. The full InChI is InChI=1S/C31H33ClF4N4O5/c1-44-28-10-7-20(11-25(28)32)24(19-5-3-2-4-6-19)12-29(41)39-27-15-37-14-26(33)23(27)9-8-22-13-38-21(17-45-22)16-40(30(42)43)18-31(34,35)36/h2-7,10-11,14-15,21-22,24,38H,8-9,12-13,16-18H2,1H3,(H,39,41)(H,42,43)/t21-,22+,24+/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[3-[[(3R)-3-(3-chloro-4-methoxyphenyl)-3-phenylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid?
[(3S,6R)-6-[2-[3-[[(3R)-3-(3-chloro-4-methoxyphenyl)-3-phenylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid has a molecular weight of 653.07 g/mol, XLogP of 5.88, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[2-[3-[[(3R)-3-(3-chloro-4-methoxyphenyl)-3-phenylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid is sourced from PubChem (CID 122613696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).