[(3S,6R)-6-[2-[2-[[(3S)-3-(4-chlorophenyl)-3-(3-fluoro-4-pyridinyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate

C30H30ClF5N4O4 — CID 86578370

IUPAC[(3S,6R)-6-[2-[2-[[(3S)-3-(4-chlorophenyl)-3-(3-fluoro-4-pyridinyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESO=C(C[C@@H](c1ccc(Cl)cc1)c1ccncc1F)Nc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1
InChIInChI=1S/C30H30ClF5N4O4/c31-19-6-4-18(5-7-19)24(22-10-11-37-14-26(22)33)12-28(41)40-27-3-1-2-25(32)23(27)9-8-21-13-38-20(15-43-21)16-44-29(42)39-17-30(34,35)36/h1-7,10-11,14,20-21,24,38H,8-9,12-13,15-17H2,(H,39,42)(H,40,41)/t20-,21+,24-/m0/s1
InChIKeyVRYHISIGRPUSAK-IMSXRSKXSA-N
MW641.04 g/mol
LogP5.75
Rot. Bonds11

About [(3S,6R)-6-[2-[2-[[(3S)-3-(4-chlorophenyl)-3-(3-fluoro-4-pyridinyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate

[(3S,6R)-6-[2-[2-[[(3S)-3-(4-chlorophenyl)-3-(3-fluoro-4-pyridinyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 86578370) has the molecular formula C30H30ClF5N4O4 and a molecular weight of 641.04 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[2-[[(3S)-3-(4-chlorophenyl)-3-(3-fluoro-4-pyridinyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Name[(3S,6R)-6-[2-[2-[[(3S)-3-(4-chlorophenyl)-3-(3-fluoro-4-pyridinyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
PubChem CID86578370
Molecular FormulaC30H30ClF5N4O4
Molecular Weight641.04 g/mol
Exact Mass640.19
IUPAC Name[(3S,6R)-6-[2-[2-[[(3S)-3-(4-chlorophenyl)-3-(3-fluoro-4-pyridinyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESO=C(C[C@@H](c1ccc(Cl)cc1)c1ccncc1F)Nc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1
InChIInChI=1S/C30H30ClF5N4O4/c31-19-6-4-18(5-7-19)24(22-10-11-37-14-26(22)33)12-28(41)40-27-3-1-2-25(32)23(27)9-8-21-13-38-20(15-43-21)16-44-29(42)39-17-30(34,35)36/h1-7,10-11,14,20-21,24,38H,8-9,12-13,15-17H2,(H,39,42)(H,40,41)/t20-,21+,24-/m0/s1
InChIKeyVRYHISIGRPUSAK-IMSXRSKXSA-N
XLogP5.75
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.04
LogP ≤ 55.75
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-[2-[[(3S)-3-(4-chlorophenyl)-3-(3-fluoro-4-pyridinyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of [(3S,6R)-6-[2-[2-[[(3S)-3-(4-chlorophenyl)-3-(3-fluoro-4-pyridinyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (CID 86578370) is [(3S,6R)-6-[2-[2-[[(3S)-3-(4-chlorophenyl)-3-(3-fluoro-4-pyridinyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for [(3S,6R)-6-[2-[2-[[(3S)-3-(4-chlorophenyl)-3-(3-fluoro-4-pyridinyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for [(3S,6R)-6-[2-[2-[[(3S)-3-(4-chlorophenyl)-3-(3-fluoro-4-pyridinyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is O=C(C[C@@H](c1ccc(Cl)cc1)c1ccncc1F)Nc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1.
What is the InChIKey of [(3S,6R)-6-[2-[2-[[(3S)-3-(4-chlorophenyl)-3-(3-fluoro-4-pyridinyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is VRYHISIGRPUSAK-IMSXRSKXSA-N. The full InChI is InChI=1S/C30H30ClF5N4O4/c31-19-6-4-18(5-7-19)24(22-10-11-37-14-26(22)33)12-28(41)40-27-3-1-2-25(32)23(27)9-8-21-13-38-20(15-43-21)16-44-29(42)39-17-30(34,35)36/h1-7,10-11,14,20-21,24,38H,8-9,12-13,15-17H2,(H,39,42)(H,40,41)/t20-,21+,24-/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[2-[[(3S)-3-(4-chlorophenyl)-3-(3-fluoro-4-pyridinyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
[(3S,6R)-6-[2-[2-[[(3S)-3-(4-chlorophenyl)-3-(3-fluoro-4-pyridinyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 641.04 g/mol, XLogP of 5.75, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[2-[2-[[(3S)-3-(4-chlorophenyl)-3-(3-fluoro-4-pyridinyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 86578370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).