(2R,3R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid

C36H46F4N4O3 — CID 516251

IUPAC(2R,3R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OCC(F)(F)F)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C36H46F4N4O3/c1-4-24(3)34(35(45)46)43-21-28(32(22-43)27-7-6-8-29(37)18-27)20-42-15-13-26(14-16-42)33-19-30(41-44(33)5-2)17-25-9-11-31(12-10-25)47-23-36(38,39)40/h6-12,18-19,24,26,28,32,34H,4-5,13-17,20-23H2,1-3H3,(H,45,46)/t24-,28+,32-,34-/m1/s1
InChIKeyBYGHXMKCHHHFAS-RKCOTYCJSA-N
MW658.78 g/mol
LogP6.97
Rot. Bonds13

About (2R,3R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid

(2R,3R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid (PubChem CID 516251) has the molecular formula C36H46F4N4O3 and a molecular weight of 658.78 g/mol. Its IUPAC name is (2R,3R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2R,3R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
PubChem CID516251
Molecular FormulaC36H46F4N4O3
Molecular Weight658.78 g/mol
Exact Mass658.35
IUPAC Name(2R,3R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OCC(F)(F)F)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C36H46F4N4O3/c1-4-24(3)34(35(45)46)43-21-28(32(22-43)27-7-6-8-29(37)18-27)20-42-15-13-26(14-16-42)33-19-30(41-44(33)5-2)17-25-9-11-31(12-10-25)47-23-36(38,39)40/h6-12,18-19,24,26,28,32,34H,4-5,13-17,20-23H2,1-3H3,(H,45,46)/t24-,28+,32-,34-/m1/s1
InChIKeyBYGHXMKCHHHFAS-RKCOTYCJSA-N
XLogP6.97
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.78
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,3R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid with MolForge

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Related Compounds

(2R)-2-[(3S,4S)-3-({4-[3-(4-tert-Butoxybenzyl)-1-ethyl-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
CID 516195
(2R,3S)-2-[(3S,4S)-3-({4-[3-(4-tert-Butoxybenzyl)-1-ethyl-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
CID 516219
(2R,3S)-2-[(3S,4S)-3-[[4-[5-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-pyrazol-3-yl]-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methyl-pentanoic acid
CID 516226
(2R,3R)-2-[(3S,4S)-3-[[4-[5-[(4-tert-butoxyphenyl)methyl]-2-ethyl-pyrazol-3-yl]-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methyl-pentanoic acid
CID 516247
(2R)-2-[(3S,4S)-3-[[4-[5-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-pyrazol-3-yl]-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethyl-butanoic acid
CID 516284
(2R)-2-[(3S,4S)-3-({4-[3-(1,3-Benzodioxol-5-ylmethyl)-1-ethyl-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
CID 516285
(2R)-2-[(3S,4S)-3-({4-[3-(3-Cyano-4-methoxybenzyl)-1-ethyl-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
CID 516286
(2R)-2-[(3S,4S)-3-({4-[3-(4-Ethoxy-3-fluorobenzyl)-1-ethyl-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]-3,3-dimethylbutanoic acid
CID 516287
(2R)-Cyclohexyl[(3S,4S)-3-({4-[1-ethyl-3-(4-methoxybenzyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
CID 516306
(2R)-[(3S,4S)-3-({4-[3-(4-tert-Butoxybenzyl)-1-ethyl-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl](cyclohexyl)acetic acid
CID 516311
(2R)-Cyclohexyl[(3S,4S)-3-({4-[1-ethyl-3-(4-hydroxybenzyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
CID 516313
(2R)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methyl-butanoic acid
CID 516189

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?
The IUPAC name of (2R,3R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid (CID 516251) is (2R,3R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid.
What is the SMILES notation for (2R,3R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?
The canonical SMILES for (2R,3R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid is CC[C@@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OCC(F)(F)F)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1.
What is the InChIKey of (2R,3R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?
The InChIKey is BYGHXMKCHHHFAS-RKCOTYCJSA-N. The full InChI is InChI=1S/C36H46F4N4O3/c1-4-24(3)34(35(45)46)43-21-28(32(22-43)27-7-6-8-29(37)18-27)20-42-15-13-26(14-16-42)33-19-30(41-44(33)5-2)17-25-9-11-31(12-10-25)47-23-36(38,39)40/h6-12,18-19,24,26,28,32,34H,4-5,13-17,20-23H2,1-3H3,(H,45,46)/t24-,28+,32-,34-/m1/s1.
What are the key properties of (2R,3R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid?
(2R,3R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid has a molecular weight of 658.78 g/mol, XLogP of 6.97, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid is sourced from PubChem (CID 516251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).