1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-3-yl]urea

C30H33F6N3O2Si — CID 57409494

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-3-yl]urea
SMILESCC(C)(C)[Si](OC[C@@H]1C[C@@H](NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H33F6N3O2Si/c1-28(2,3)42(25-10-6-4-7-11-25,26-12-8-5-9-13-26)41-19-24-17-23(18-37-24)39-27(40)38-22-15-20(29(31,32)33)14-21(16-22)30(34,35)36/h4-16,23-24,37H,17-19H2,1-3H3,(H2,38,39,40)/t23-,24+/m1/s1
InChIKeyWYHJQZCCOGOUCZ-RPWUZVMVSA-N
MW609.69 g/mol
LogP6.15
Rot. Bonds7

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-3-yl]urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-3-yl]urea (PubChem CID 57409494) has the molecular formula C30H33F6N3O2Si and a molecular weight of 609.69 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-3-yl]urea
PubChem CID57409494
Molecular FormulaC30H33F6N3O2Si
Molecular Weight609.69 g/mol
Exact Mass609.22
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-3-yl]urea
SMILESCC(C)(C)[Si](OC[C@@H]1C[C@@H](NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H33F6N3O2Si/c1-28(2,3)42(25-10-6-4-7-11-25,26-12-8-5-9-13-26)41-19-24-17-23(18-37-24)39-27(40)38-22-15-20(29(31,32)33)14-21(16-22)30(34,35)36/h4-16,23-24,37H,17-19H2,1-3H3,(H2,38,39,40)/t23-,24+/m1/s1
InChIKeyWYHJQZCCOGOUCZ-RPWUZVMVSA-N
XLogP6.15
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.69
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(3R,5S)-N-[[3,5-bis(trifluoromethyl)phenyl]sulfamoyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-3-amine
CID 57409390
3-[3,5-bis(trifluoromethyl)anilino]-4-[[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-3-yl]amino]cyclobut-3-ene-1,2-dione
CID 57409391
1-(5-methylpiperidin-3-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 107585253
2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]acetic acid
CID 146157316
1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 45112292
tert-butyl 2-[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(trifluoromethyl)-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]acetate
CID 166139014
tert-butyl-[[(3R)-morpholin-3-yl]methoxy]-diphenylsilane;hydrochloride
CID 131732786
tert-butyl 2-[tert-butyl(diphenyl)silyl]oxy-2-[(2S,4R)-4-(methylamino)pyrrolidin-2-yl]acetate
CID 69334111
N-[(2S,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl]-2,2,2-trifluoroacetamide
CID 171126171
(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-phenylselanyloxolan-3-ol
CID 10896506
trans-methyl (2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxycyclopentane-1-carboxylate
CID 140825988
2-[tert-butyl(diphenyl)silyl]oxyacetic acid
CID 11141564

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-3-yl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-3-yl]urea (CID 57409494) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-3-yl]urea is CC(C)(C)[Si](OC[C@@H]1C[C@@H](NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CN1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-3-yl]urea?
The InChIKey is WYHJQZCCOGOUCZ-RPWUZVMVSA-N. The full InChI is InChI=1S/C30H33F6N3O2Si/c1-28(2,3)42(25-10-6-4-7-11-25,26-12-8-5-9-13-26)41-19-24-17-23(18-37-24)39-27(40)38-22-15-20(29(31,32)33)14-21(16-22)30(34,35)36/h4-16,23-24,37H,17-19H2,1-3H3,(H2,38,39,40)/t23-,24+/m1/s1.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-3-yl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-3-yl]urea has a molecular weight of 609.69 g/mol, XLogP of 6.15, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-3-yl]urea is sourced from PubChem (CID 57409494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).