(2R,3S)-3-amino-2-[[4-[cyclohexyl(2,2,2-trifluoroethyl)amino]-2-pyridinyl]methyl]-4-(4-fluorophenoxy)-2-hydroxybutanoic acid

C24H29F4N3O4 — CID 129313992

IUPAC(2R,3S)-3-amino-2-[[4-[cyclohexyl(2,2,2-trifluoroethyl)amino]-2-pyridinyl]methyl]-4-(4-fluorophenoxy)-2-hydroxybutanoic acid
SMILESN[C@@H](COc1ccc(F)cc1)[C@](O)(Cc1cc(N(CC(F)(F)F)C2CCCCC2)ccn1)C(=O)O
InChIInChI=1S/C24H29F4N3O4/c25-16-6-8-20(9-7-16)35-14-21(29)23(34,22(32)33)13-17-12-19(10-11-30-17)31(15-24(26,27)28)18-4-2-1-3-5-18/h6-12,18,21,34H,1-5,13-15,29H2,(H,32,33)/t21-,23+/m0/s1
InChIKeyHICGSPGBFOKSBT-JTHBVZDNSA-N
MW499.51 g/mol
LogP3.69
Rot. Bonds10

About (2R,3S)-3-amino-2-[[4-[cyclohexyl(2,2,2-trifluoroethyl)amino]-2-pyridinyl]methyl]-4-(4-fluorophenoxy)-2-hydroxybutanoic acid

(2R,3S)-3-amino-2-[[4-[cyclohexyl(2,2,2-trifluoroethyl)amino]-2-pyridinyl]methyl]-4-(4-fluorophenoxy)-2-hydroxybutanoic acid (PubChem CID 129313992) has the molecular formula C24H29F4N3O4 and a molecular weight of 499.51 g/mol. Its IUPAC name is (2R,3S)-3-amino-2-[[4-[cyclohexyl(2,2,2-trifluoroethyl)amino]-2-pyridinyl]methyl]-4-(4-fluorophenoxy)-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-amino-2-[[4-[cyclohexyl(2,2,2-trifluoroethyl)amino]-2-pyridinyl]methyl]-4-(4-fluorophenoxy)-2-hydroxybutanoic acid
PubChem CID129313992
Molecular FormulaC24H29F4N3O4
Molecular Weight499.51 g/mol
Exact Mass499.21
IUPAC Name(2R,3S)-3-amino-2-[[4-[cyclohexyl(2,2,2-trifluoroethyl)amino]-2-pyridinyl]methyl]-4-(4-fluorophenoxy)-2-hydroxybutanoic acid
SMILESN[C@@H](COc1ccc(F)cc1)[C@](O)(Cc1cc(N(CC(F)(F)F)C2CCCCC2)ccn1)C(=O)O
InChIInChI=1S/C24H29F4N3O4/c25-16-6-8-20(9-7-16)35-14-21(29)23(34,22(32)33)13-17-12-19(10-11-30-17)31(15-24(26,27)28)18-4-2-1-3-5-18/h6-12,18,21,34H,1-5,13-15,29H2,(H,32,33)/t21-,23+/m0/s1
InChIKeyHICGSPGBFOKSBT-JTHBVZDNSA-N
XLogP3.69
TPSA108.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.51
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R,3S)-3-amino-2-[[4-[cyclohexyl(2,2,2-trifluoroethyl)amino]-2-pyridinyl]methyl]-4-(4-fluorophenoxy)-2-hydroxybutanoic acid with MolForge

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Related Compounds

US10059720, Example 84
CID 118549470
US10059720, Example 125
CID 130185009
US10059720, Example 78
CID 118549472
US10059720, Example 42
CID 118549489
US10059720, Example 54
CID 118549637
US10059720, Example 93
CID 118549676
US10059720, Example 89
CID 118549712
US10059720, Example 130
CID 130192751
US10059720, Example 31
CID 136213916
US10059720, Example 74
CID 136213928
US10059720, Example 91
CID 136213932
US10059720, Example 86
CID 118549473

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-2-[[4-[cyclohexyl(2,2,2-trifluoroethyl)amino]-2-pyridinyl]methyl]-4-(4-fluorophenoxy)-2-hydroxybutanoic acid?
The IUPAC name of (2R,3S)-3-amino-2-[[4-[cyclohexyl(2,2,2-trifluoroethyl)amino]-2-pyridinyl]methyl]-4-(4-fluorophenoxy)-2-hydroxybutanoic acid (CID 129313992) is (2R,3S)-3-amino-2-[[4-[cyclohexyl(2,2,2-trifluoroethyl)amino]-2-pyridinyl]methyl]-4-(4-fluorophenoxy)-2-hydroxybutanoic acid.
What is the SMILES notation for (2R,3S)-3-amino-2-[[4-[cyclohexyl(2,2,2-trifluoroethyl)amino]-2-pyridinyl]methyl]-4-(4-fluorophenoxy)-2-hydroxybutanoic acid?
The canonical SMILES for (2R,3S)-3-amino-2-[[4-[cyclohexyl(2,2,2-trifluoroethyl)amino]-2-pyridinyl]methyl]-4-(4-fluorophenoxy)-2-hydroxybutanoic acid is N[C@@H](COc1ccc(F)cc1)[C@](O)(Cc1cc(N(CC(F)(F)F)C2CCCCC2)ccn1)C(=O)O.
What is the InChIKey of (2R,3S)-3-amino-2-[[4-[cyclohexyl(2,2,2-trifluoroethyl)amino]-2-pyridinyl]methyl]-4-(4-fluorophenoxy)-2-hydroxybutanoic acid?
The InChIKey is HICGSPGBFOKSBT-JTHBVZDNSA-N. The full InChI is InChI=1S/C24H29F4N3O4/c25-16-6-8-20(9-7-16)35-14-21(29)23(34,22(32)33)13-17-12-19(10-11-30-17)31(15-24(26,27)28)18-4-2-1-3-5-18/h6-12,18,21,34H,1-5,13-15,29H2,(H,32,33)/t21-,23+/m0/s1.
What are the key properties of (2R,3S)-3-amino-2-[[4-[cyclohexyl(2,2,2-trifluoroethyl)amino]-2-pyridinyl]methyl]-4-(4-fluorophenoxy)-2-hydroxybutanoic acid?
(2R,3S)-3-amino-2-[[4-[cyclohexyl(2,2,2-trifluoroethyl)amino]-2-pyridinyl]methyl]-4-(4-fluorophenoxy)-2-hydroxybutanoic acid has a molecular weight of 499.51 g/mol, XLogP of 3.69, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-2-[[4-[cyclohexyl(2,2,2-trifluoroethyl)amino]-2-pyridinyl]methyl]-4-(4-fluorophenoxy)-2-hydroxybutanoic acid is sourced from PubChem (CID 129313992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).