[(3S,6S)-6-[[3-fluoro-5-[[(2S)-1-(4-fluoroanilino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate

C29H29F6N5O5 — CID 90046656

IUPAC[(3S,6S)-6-[[3-fluoro-5-[[(2S)-1-(4-fluoroanilino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESO=C(NCC(F)(F)F)OC[C@@H]1CO[C@H](COc2c(F)cncc2N[C@@H](Cc2ccc(F)cc2)C(=O)Nc2ccc(F)cc2)CN1
InChIInChI=1S/C29H29F6N5O5/c30-18-3-1-17(2-4-18)9-24(27(41)39-20-7-5-19(31)6-8-20)40-25-12-36-11-23(32)26(25)44-15-22-10-37-21(13-43-22)14-45-28(42)38-16-29(33,34)35/h1-8,11-12,21-22,24,37,40H,9-10,13-16H2,(H,38,42)(H,39,41)/t21-,22-,24-/m0/s1
InChIKeyWSXPGJNZZLMAQK-FIXSFTCYSA-N
MW641.57 g/mol
LogP4.19
Rot. Bonds12

About [(3S,6S)-6-[[3-fluoro-5-[[(2S)-1-(4-fluoroanilino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate

[(3S,6S)-6-[[3-fluoro-5-[[(2S)-1-(4-fluoroanilino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 90046656) has the molecular formula C29H29F6N5O5 and a molecular weight of 641.57 g/mol. Its IUPAC name is [(3S,6S)-6-[[3-fluoro-5-[[(2S)-1-(4-fluoroanilino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Name[(3S,6S)-6-[[3-fluoro-5-[[(2S)-1-(4-fluoroanilino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
PubChem CID90046656
Molecular FormulaC29H29F6N5O5
Molecular Weight641.57 g/mol
Exact Mass641.21
IUPAC Name[(3S,6S)-6-[[3-fluoro-5-[[(2S)-1-(4-fluoroanilino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESO=C(NCC(F)(F)F)OC[C@@H]1CO[C@H](COc2c(F)cncc2N[C@@H](Cc2ccc(F)cc2)C(=O)Nc2ccc(F)cc2)CN1
InChIInChI=1S/C29H29F6N5O5/c30-18-3-1-17(2-4-18)9-24(27(41)39-20-7-5-19(31)6-8-20)40-25-12-36-11-23(32)26(25)44-15-22-10-37-21(13-43-22)14-45-28(42)38-16-29(33,34)35/h1-8,11-12,21-22,24,37,40H,9-10,13-16H2,(H,38,42)(H,39,41)/t21-,22-,24-/m0/s1
InChIKeyWSXPGJNZZLMAQK-FIXSFTCYSA-N
XLogP4.19
TPSA122.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.57
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [(3S,6S)-6-[[3-fluoro-5-[[(2S)-1-(4-fluoroanilino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-4-pyridinyl]oxymethyl]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,6S)-6-[[3-fluoro-5-[[(2S)-1-(4-fluoroanilino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of [(3S,6S)-6-[[3-fluoro-5-[[(2S)-1-(4-fluoroanilino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (CID 90046656) is [(3S,6S)-6-[[3-fluoro-5-[[(2S)-1-(4-fluoroanilino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for [(3S,6S)-6-[[3-fluoro-5-[[(2S)-1-(4-fluoroanilino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for [(3S,6S)-6-[[3-fluoro-5-[[(2S)-1-(4-fluoroanilino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is O=C(NCC(F)(F)F)OC[C@@H]1CO[C@H](COc2c(F)cncc2N[C@@H](Cc2ccc(F)cc2)C(=O)Nc2ccc(F)cc2)CN1.
What is the InChIKey of [(3S,6S)-6-[[3-fluoro-5-[[(2S)-1-(4-fluoroanilino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is WSXPGJNZZLMAQK-FIXSFTCYSA-N. The full InChI is InChI=1S/C29H29F6N5O5/c30-18-3-1-17(2-4-18)9-24(27(41)39-20-7-5-19(31)6-8-20)40-25-12-36-11-23(32)26(25)44-15-22-10-37-21(13-43-22)14-45-28(42)38-16-29(33,34)35/h1-8,11-12,21-22,24,37,40H,9-10,13-16H2,(H,38,42)(H,39,41)/t21-,22-,24-/m0/s1.
What are the key properties of [(3S,6S)-6-[[3-fluoro-5-[[(2S)-1-(4-fluoroanilino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
[(3S,6S)-6-[[3-fluoro-5-[[(2S)-1-(4-fluoroanilino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 641.57 g/mol, XLogP of 4.19, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-6-[[3-fluoro-5-[[(2S)-1-(4-fluoroanilino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 90046656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).