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

C30H29F8N5O4 — CID 73437803

IUPAC[(3S,6R)-6-[2-[3-fluoro-5-[[(3S)-3-(4-fluorophenyl)-3-[5-(trifluoromethyl)-3-pyridinyl]propanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESO=C(C[C@@H](c1ccc(F)cc1)c1cncc(C(F)(F)F)c1)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1
InChIInChI=1S/C30H29F8N5O4/c31-20-3-1-17(2-4-20)24(18-7-19(10-39-9-18)30(36,37)38)8-27(44)43-26-13-40-12-25(32)23(26)6-5-22-11-41-21(14-46-22)15-47-28(45)42-16-29(33,34)35/h1-4,7,9-10,12-13,21-22,24,41H,5-6,8,11,14-16H2,(H,42,45)(H,43,44)/t21-,22+,24-/m0/s1
InChIKeyDZOPPCKUHXNALO-ZDXQCDESSA-N
MW675.58 g/mol
LogP5.51
Rot. Bonds11

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

[(3S,6R)-6-[2-[3-fluoro-5-[[(3S)-3-(4-fluorophenyl)-3-[5-(trifluoromethyl)-3-pyridinyl]propanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 73437803) 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-[5-(trifluoromethyl)-3-pyridinyl]propanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Name[(3S,6R)-6-[2-[3-fluoro-5-[[(3S)-3-(4-fluorophenyl)-3-[5-(trifluoromethyl)-3-pyridinyl]propanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
PubChem CID73437803
Molecular FormulaC30H29F8N5O4
Molecular Weight675.58 g/mol
Exact Mass675.21
IUPAC Name[(3S,6R)-6-[2-[3-fluoro-5-[[(3S)-3-(4-fluorophenyl)-3-[5-(trifluoromethyl)-3-pyridinyl]propanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESO=C(C[C@@H](c1ccc(F)cc1)c1cncc(C(F)(F)F)c1)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1
InChIInChI=1S/C30H29F8N5O4/c31-20-3-1-17(2-4-20)24(18-7-19(10-39-9-18)30(36,37)38)8-27(44)43-26-13-40-12-25(32)23(26)6-5-22-11-41-21(14-46-22)15-47-28(45)42-16-29(33,34)35/h1-4,7,9-10,12-13,21-22,24,41H,5-6,8,11,14-16H2,(H,42,45)(H,43,44)/t21-,22+,24-/m0/s1
InChIKeyDZOPPCKUHXNALO-ZDXQCDESSA-N
XLogP5.51
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.58
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(3S,6R)-6-[2-[3-fluoro-5-[[(3S)-3-(4-fluorophenyl)-3-[5-(trifluoromethyl)-3-pyridinyl]propanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate 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-[5-(trifluoromethyl)-3-pyridinyl]propanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of [(3S,6R)-6-[2-[3-fluoro-5-[[(3S)-3-(4-fluorophenyl)-3-[5-(trifluoromethyl)-3-pyridinyl]propanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (CID 73437803) is [(3S,6R)-6-[2-[3-fluoro-5-[[(3S)-3-(4-fluorophenyl)-3-[5-(trifluoromethyl)-3-pyridinyl]propanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for [(3S,6R)-6-[2-[3-fluoro-5-[[(3S)-3-(4-fluorophenyl)-3-[5-(trifluoromethyl)-3-pyridinyl]propanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for [(3S,6R)-6-[2-[3-fluoro-5-[[(3S)-3-(4-fluorophenyl)-3-[5-(trifluoromethyl)-3-pyridinyl]propanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is O=C(C[C@@H](c1ccc(F)cc1)c1cncc(C(F)(F)F)c1)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1.
What is the InChIKey of [(3S,6R)-6-[2-[3-fluoro-5-[[(3S)-3-(4-fluorophenyl)-3-[5-(trifluoromethyl)-3-pyridinyl]propanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is DZOPPCKUHXNALO-ZDXQCDESSA-N. The full InChI is InChI=1S/C30H29F8N5O4/c31-20-3-1-17(2-4-20)24(18-7-19(10-39-9-18)30(36,37)38)8-27(44)43-26-13-40-12-25(32)23(26)6-5-22-11-41-21(14-46-22)15-47-28(45)42-16-29(33,34)35/h1-4,7,9-10,12-13,21-22,24,41H,5-6,8,11,14-16H2,(H,42,45)(H,43,44)/t21-,22+,24-/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[3-fluoro-5-[[(3S)-3-(4-fluorophenyl)-3-[5-(trifluoromethyl)-3-pyridinyl]propanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
[(3S,6R)-6-[2-[3-fluoro-5-[[(3S)-3-(4-fluorophenyl)-3-[5-(trifluoromethyl)-3-pyridinyl]propanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 675.58 g/mol, XLogP of 5.51, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[2-[3-fluoro-5-[[(3S)-3-(4-fluorophenyl)-3-[5-(trifluoromethyl)-3-pyridinyl]propanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 73437803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).