[(3S)-3-(4-fluorophenyl)-6-hydroxyhexyl]-[(1S)-1-[4-(5-methoxycarbonyl-3-pyridinyl)phenyl]ethyl]carbamic acid

C28H31FN2O5 — CID 118137664

IUPAC[(3S)-3-(4-fluorophenyl)-6-hydroxyhexyl]-[(1S)-1-[4-(5-methoxycarbonyl-3-pyridinyl)phenyl]ethyl]carbamic acid
SMILESCOC(=O)c1cncc(-c2ccc([C@H](C)N(CC[C@H](CCCO)c3ccc(F)cc3)C(=O)O)cc2)c1
InChIInChI=1S/C28H31FN2O5/c1-19(20-5-7-23(8-6-20)24-16-25(18-30-17-24)27(33)36-2)31(28(34)35)14-13-21(4-3-15-32)22-9-11-26(29)12-10-22/h5-12,16-19,21,32H,3-4,13-15H2,1-2H3,(H,34,35)/t19-,21-/m0/s1
InChIKeyGWVZORPAVNLTKA-FPOVZHCZSA-N
MW494.56 g/mol
LogP5.66
Rot. Bonds11

About [(3S)-3-(4-fluorophenyl)-6-hydroxyhexyl]-[(1S)-1-[4-(5-methoxycarbonyl-3-pyridinyl)phenyl]ethyl]carbamic acid

[(3S)-3-(4-fluorophenyl)-6-hydroxyhexyl]-[(1S)-1-[4-(5-methoxycarbonyl-3-pyridinyl)phenyl]ethyl]carbamic acid (PubChem CID 118137664) has the molecular formula C28H31FN2O5 and a molecular weight of 494.56 g/mol. Its IUPAC name is [(3S)-3-(4-fluorophenyl)-6-hydroxyhexyl]-[(1S)-1-[4-(5-methoxycarbonyl-3-pyridinyl)phenyl]ethyl]carbamic acid.

Molecular Properties

Compound Name[(3S)-3-(4-fluorophenyl)-6-hydroxyhexyl]-[(1S)-1-[4-(5-methoxycarbonyl-3-pyridinyl)phenyl]ethyl]carbamic acid
PubChem CID118137664
Molecular FormulaC28H31FN2O5
Molecular Weight494.56 g/mol
Exact Mass494.22
IUPAC Name[(3S)-3-(4-fluorophenyl)-6-hydroxyhexyl]-[(1S)-1-[4-(5-methoxycarbonyl-3-pyridinyl)phenyl]ethyl]carbamic acid
SMILESCOC(=O)c1cncc(-c2ccc([C@H](C)N(CC[C@H](CCCO)c3ccc(F)cc3)C(=O)O)cc2)c1
InChIInChI=1S/C28H31FN2O5/c1-19(20-5-7-23(8-6-20)24-16-25(18-30-17-24)27(33)36-2)31(28(34)35)14-13-21(4-3-15-32)22-9-11-26(29)12-10-22/h5-12,16-19,21,32H,3-4,13-15H2,1-2H3,(H,34,35)/t19-,21-/m0/s1
InChIKeyGWVZORPAVNLTKA-FPOVZHCZSA-N
XLogP5.66
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.56
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(4-fluorophenyl)-6-hydroxyhexyl]-[(1S)-1-[4-(5-methoxycarbonyl-3-pyridinyl)phenyl]ethyl]carbamic acid?
The IUPAC name of [(3S)-3-(4-fluorophenyl)-6-hydroxyhexyl]-[(1S)-1-[4-(5-methoxycarbonyl-3-pyridinyl)phenyl]ethyl]carbamic acid (CID 118137664) is [(3S)-3-(4-fluorophenyl)-6-hydroxyhexyl]-[(1S)-1-[4-(5-methoxycarbonyl-3-pyridinyl)phenyl]ethyl]carbamic acid.
What is the SMILES notation for [(3S)-3-(4-fluorophenyl)-6-hydroxyhexyl]-[(1S)-1-[4-(5-methoxycarbonyl-3-pyridinyl)phenyl]ethyl]carbamic acid?
The canonical SMILES for [(3S)-3-(4-fluorophenyl)-6-hydroxyhexyl]-[(1S)-1-[4-(5-methoxycarbonyl-3-pyridinyl)phenyl]ethyl]carbamic acid is COC(=O)c1cncc(-c2ccc([C@H](C)N(CC[C@H](CCCO)c3ccc(F)cc3)C(=O)O)cc2)c1.
What is the InChIKey of [(3S)-3-(4-fluorophenyl)-6-hydroxyhexyl]-[(1S)-1-[4-(5-methoxycarbonyl-3-pyridinyl)phenyl]ethyl]carbamic acid?
The InChIKey is GWVZORPAVNLTKA-FPOVZHCZSA-N. The full InChI is InChI=1S/C28H31FN2O5/c1-19(20-5-7-23(8-6-20)24-16-25(18-30-17-24)27(33)36-2)31(28(34)35)14-13-21(4-3-15-32)22-9-11-26(29)12-10-22/h5-12,16-19,21,32H,3-4,13-15H2,1-2H3,(H,34,35)/t19-,21-/m0/s1.
What are the key properties of [(3S)-3-(4-fluorophenyl)-6-hydroxyhexyl]-[(1S)-1-[4-(5-methoxycarbonyl-3-pyridinyl)phenyl]ethyl]carbamic acid?
[(3S)-3-(4-fluorophenyl)-6-hydroxyhexyl]-[(1S)-1-[4-(5-methoxycarbonyl-3-pyridinyl)phenyl]ethyl]carbamic acid has a molecular weight of 494.56 g/mol, XLogP of 5.66, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(4-fluorophenyl)-6-hydroxyhexyl]-[(1S)-1-[4-(5-methoxycarbonyl-3-pyridinyl)phenyl]ethyl]carbamic acid is sourced from PubChem (CID 118137664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).