[(3S,6R)-6-[2-[3-fluoro-5-[[(3S)-3-(4-fluorophenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid

C30H29F8N5O4 — CID 90046486

IUPAC[(3S,6R)-6-[2-[3-fluoro-5-[[(3S)-3-(4-fluorophenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid
SMILESO=C(C[C@@H](c1ccc(F)cc1)c1ccc(C(F)(F)F)nc1)Nc1cncc(F)c1CC[C@@H]1CN[C@@H](CN(CC(F)(F)F)C(=O)O)CO1
InChIInChI=1S/C30H29F8N5O4/c31-19-4-1-17(2-5-19)23(18-3-8-26(41-10-18)30(36,37)38)9-27(44)42-25-13-39-12-24(32)22(25)7-6-21-11-40-20(15-47-21)14-43(28(45)46)16-29(33,34)35/h1-5,8,10,12-13,20-21,23,40H,6-7,9,11,14-16H2,(H,42,44)(H,45,46)/t20-,21+,23-/m0/s1
InChIKeyIXMCMAMHGWENIC-XJUOHMSHSA-N
MW675.58 g/mol
LogP5.77
Rot. Bonds11

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

[(3S,6R)-6-[2-[3-fluoro-5-[[(3S)-3-(4-fluorophenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid (PubChem CID 90046486) has the molecular formula C30H29F8N5O4 and a molecular weight of 675.58 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[3-fluoro-5-[[(3S)-3-(4-fluorophenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid.

Molecular Properties

Compound Name[(3S,6R)-6-[2-[3-fluoro-5-[[(3S)-3-(4-fluorophenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid
PubChem CID90046486
Molecular FormulaC30H29F8N5O4
Molecular Weight675.58 g/mol
Exact Mass675.21
IUPAC Name[(3S,6R)-6-[2-[3-fluoro-5-[[(3S)-3-(4-fluorophenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid
SMILESO=C(C[C@@H](c1ccc(F)cc1)c1ccc(C(F)(F)F)nc1)Nc1cncc(F)c1CC[C@@H]1CN[C@@H](CN(CC(F)(F)F)C(=O)O)CO1
InChIInChI=1S/C30H29F8N5O4/c31-19-4-1-17(2-5-19)23(18-3-8-26(41-10-18)30(36,37)38)9-27(44)42-25-13-39-12-24(32)22(25)7-6-21-11-40-20(15-47-21)14-43(28(45)46)16-29(33,34)35/h1-5,8,10,12-13,20-21,23,40H,6-7,9,11,14-16H2,(H,42,44)(H,45,46)/t20-,21+,23-/m0/s1
InChIKeyIXMCMAMHGWENIC-XJUOHMSHSA-N
XLogP5.77
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.58
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(3S,6R)-6-[2-[3-fluoro-5-[[(3S)-3-(4-fluorophenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[3-fluoro-5-[[(3S)-3-(4-fluorophenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid?
The IUPAC name of [(3S,6R)-6-[2-[3-fluoro-5-[[(3S)-3-(4-fluorophenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid (CID 90046486) is [(3S,6R)-6-[2-[3-fluoro-5-[[(3S)-3-(4-fluorophenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid.
What is the SMILES notation for [(3S,6R)-6-[2-[3-fluoro-5-[[(3S)-3-(4-fluorophenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid?
The canonical SMILES for [(3S,6R)-6-[2-[3-fluoro-5-[[(3S)-3-(4-fluorophenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid is O=C(C[C@@H](c1ccc(F)cc1)c1ccc(C(F)(F)F)nc1)Nc1cncc(F)c1CC[C@@H]1CN[C@@H](CN(CC(F)(F)F)C(=O)O)CO1.
What is the InChIKey of [(3S,6R)-6-[2-[3-fluoro-5-[[(3S)-3-(4-fluorophenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid?
The InChIKey is IXMCMAMHGWENIC-XJUOHMSHSA-N. The full InChI is InChI=1S/C30H29F8N5O4/c31-19-4-1-17(2-5-19)23(18-3-8-26(41-10-18)30(36,37)38)9-27(44)42-25-13-39-12-24(32)22(25)7-6-21-11-40-20(15-47-21)14-43(28(45)46)16-29(33,34)35/h1-5,8,10,12-13,20-21,23,40H,6-7,9,11,14-16H2,(H,42,44)(H,45,46)/t20-,21+,23-/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[3-fluoro-5-[[(3S)-3-(4-fluorophenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid?
[(3S,6R)-6-[2-[3-fluoro-5-[[(3S)-3-(4-fluorophenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid has a molecular weight of 675.58 g/mol, XLogP of 5.77, 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-[3-fluoro-5-[[(3S)-3-(4-fluorophenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid is sourced from PubChem (CID 90046486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).