(5R)-5-(2,3-dihydrofuro[2,3-c]pyridin-5-yl)-3-[2-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione

C31H35F6N5O5 — CID 87543695

IUPAC(5R)-5-(2,3-dihydrofuro[2,3-c]pyridin-5-yl)-3-[2-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1N1C[C@H](C)N(C(=O)CN2C(=O)N[C@](C)(c3cc4c(cn3)OCC4)C2=O)CC1C
InChIInChI=1S/C31H35F6N5O5/c1-5-6-19-11-21(29(46,30(32,33)34)31(35,36)37)7-8-22(19)40-14-18(3)41(15-17(40)2)25(43)16-42-26(44)28(4,39-27(42)45)24-12-20-9-10-47-23(20)13-38-24/h7-8,11-13,17-18,46H,5-6,9-10,14-16H2,1-4H3,(H,39,45)/t17?,18-,28+/m0/s1
InChIKeyZTFKSRSHPDQFAU-WHPNAOPBSA-N
MW671.64 g/mol
LogP4.17
Rot. Bonds7

About (5R)-5-(2,3-dihydrofuro[2,3-c]pyridin-5-yl)-3-[2-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione

(5R)-5-(2,3-dihydrofuro[2,3-c]pyridin-5-yl)-3-[2-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione (PubChem CID 87543695) has the molecular formula C31H35F6N5O5 and a molecular weight of 671.64 g/mol. Its IUPAC name is (5R)-5-(2,3-dihydrofuro[2,3-c]pyridin-5-yl)-3-[2-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-(2,3-dihydrofuro[2,3-c]pyridin-5-yl)-3-[2-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
PubChem CID87543695
Molecular FormulaC31H35F6N5O5
Molecular Weight671.64 g/mol
Exact Mass671.25
IUPAC Name(5R)-5-(2,3-dihydrofuro[2,3-c]pyridin-5-yl)-3-[2-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
SMILESCCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1N1C[C@H](C)N(C(=O)CN2C(=O)N[C@](C)(c3cc4c(cn3)OCC4)C2=O)CC1C
InChIInChI=1S/C31H35F6N5O5/c1-5-6-19-11-21(29(46,30(32,33)34)31(35,36)37)7-8-22(19)40-14-18(3)41(15-17(40)2)25(43)16-42-26(44)28(4,39-27(42)45)24-12-20-9-10-47-23(20)13-38-24/h7-8,11-13,17-18,46H,5-6,9-10,14-16H2,1-4H3,(H,39,45)/t17?,18-,28+/m0/s1
InChIKeyZTFKSRSHPDQFAU-WHPNAOPBSA-N
XLogP4.17
TPSA115.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.64
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze (5R)-5-(2,3-dihydrofuro[2,3-c]pyridin-5-yl)-3-[2-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-(2,3-dihydrofuro[2,3-c]pyridin-5-yl)-3-[2-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione?
The IUPAC name of (5R)-5-(2,3-dihydrofuro[2,3-c]pyridin-5-yl)-3-[2-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione (CID 87543695) is (5R)-5-(2,3-dihydrofuro[2,3-c]pyridin-5-yl)-3-[2-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-(2,3-dihydrofuro[2,3-c]pyridin-5-yl)-3-[2-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-(2,3-dihydrofuro[2,3-c]pyridin-5-yl)-3-[2-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione is CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1N1C[C@H](C)N(C(=O)CN2C(=O)N[C@](C)(c3cc4c(cn3)OCC4)C2=O)CC1C.
What is the InChIKey of (5R)-5-(2,3-dihydrofuro[2,3-c]pyridin-5-yl)-3-[2-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione?
The InChIKey is ZTFKSRSHPDQFAU-WHPNAOPBSA-N. The full InChI is InChI=1S/C31H35F6N5O5/c1-5-6-19-11-21(29(46,30(32,33)34)31(35,36)37)7-8-22(19)40-14-18(3)41(15-17(40)2)25(43)16-42-26(44)28(4,39-27(42)45)24-12-20-9-10-47-23(20)13-38-24/h7-8,11-13,17-18,46H,5-6,9-10,14-16H2,1-4H3,(H,39,45)/t17?,18-,28+/m0/s1.
What are the key properties of (5R)-5-(2,3-dihydrofuro[2,3-c]pyridin-5-yl)-3-[2-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione?
(5R)-5-(2,3-dihydrofuro[2,3-c]pyridin-5-yl)-3-[2-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 671.64 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(2,3-dihydrofuro[2,3-c]pyridin-5-yl)-3-[2-[(2S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 87543695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).