[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-[(2S)-2-carbamoylcyclohexyl]carbamic acid

C35H40F3N5O5 — CID 90279082

IUPAC[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-[(2S)-2-carbamoylcyclohexyl]carbamic acid
SMILESNC(=O)[C@H]1CCCCC1N(C[C@H]1CO[C@H](CCc2c(F)cncc2NC(=O)CC(c2ccc(F)cc2)c2ccc(F)cc2)CN1)C(=O)O
InChIInChI=1S/C35H40F3N5O5/c36-23-9-5-21(6-10-23)29(22-7-11-24(37)12-8-22)15-33(44)42-31-18-40-17-30(38)27(31)14-13-26-16-41-25(20-48-26)19-43(35(46)47)32-4-2-1-3-28(32)34(39)45/h5-12,17-18,25-26,28-29,32,41H,1-4,13-16,19-20H2,(H2,39,45)(H,42,44)(H,46,47)/t25-,26+,28-,32?/m0/s1
InChIKeyVFBJHRQWONQBCW-TWAJDEDTSA-N
MW667.73 g/mol
LogP4.97
Rot. Bonds12

About [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-[(2S)-2-carbamoylcyclohexyl]carbamic acid

[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-[(2S)-2-carbamoylcyclohexyl]carbamic acid (PubChem CID 90279082) has the molecular formula C35H40F3N5O5 and a molecular weight of 667.73 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-[(2S)-2-carbamoylcyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-[(2S)-2-carbamoylcyclohexyl]carbamic acid
PubChem CID90279082
Molecular FormulaC35H40F3N5O5
Molecular Weight667.73 g/mol
Exact Mass667.30
IUPAC Name[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-[(2S)-2-carbamoylcyclohexyl]carbamic acid
SMILESNC(=O)[C@H]1CCCCC1N(C[C@H]1CO[C@H](CCc2c(F)cncc2NC(=O)CC(c2ccc(F)cc2)c2ccc(F)cc2)CN1)C(=O)O
InChIInChI=1S/C35H40F3N5O5/c36-23-9-5-21(6-10-23)29(22-7-11-24(37)12-8-22)15-33(44)42-31-18-40-17-30(38)27(31)14-13-26-16-41-25(20-48-26)19-43(35(46)47)32-4-2-1-3-28(32)34(39)45/h5-12,17-18,25-26,28-29,32,41H,1-4,13-16,19-20H2,(H2,39,45)(H,42,44)(H,46,47)/t25-,26+,28-,32?/m0/s1
InChIKeyVFBJHRQWONQBCW-TWAJDEDTSA-N
XLogP4.97
TPSA146.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.73
LogP ≤ 54.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-[(2S)-2-carbamoylcyclohexyl]carbamic acid?
The IUPAC name of [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-[(2S)-2-carbamoylcyclohexyl]carbamic acid (CID 90279082) is [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-[(2S)-2-carbamoylcyclohexyl]carbamic acid.
What is the SMILES notation for [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-[(2S)-2-carbamoylcyclohexyl]carbamic acid?
The canonical SMILES for [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-[(2S)-2-carbamoylcyclohexyl]carbamic acid is NC(=O)[C@H]1CCCCC1N(C[C@H]1CO[C@H](CCc2c(F)cncc2NC(=O)CC(c2ccc(F)cc2)c2ccc(F)cc2)CN1)C(=O)O.
What is the InChIKey of [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-[(2S)-2-carbamoylcyclohexyl]carbamic acid?
The InChIKey is VFBJHRQWONQBCW-TWAJDEDTSA-N. The full InChI is InChI=1S/C35H40F3N5O5/c36-23-9-5-21(6-10-23)29(22-7-11-24(37)12-8-22)15-33(44)42-31-18-40-17-30(38)27(31)14-13-26-16-41-25(20-48-26)19-43(35(46)47)32-4-2-1-3-28(32)34(39)45/h5-12,17-18,25-26,28-29,32,41H,1-4,13-16,19-20H2,(H2,39,45)(H,42,44)(H,46,47)/t25-,26+,28-,32?/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-[(2S)-2-carbamoylcyclohexyl]carbamic acid?
[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-[(2S)-2-carbamoylcyclohexyl]carbamic acid has a molecular weight of 667.73 g/mol, XLogP of 4.97, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl-[(2S)-2-carbamoylcyclohexyl]carbamic acid is sourced from PubChem (CID 90279082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).