[(2R,3S)-4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidin-3-yl] N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate

C23H22F3N3O5 — CID 176952697

IUPAC[(2R,3S)-4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidin-3-yl] N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate
SMILESO=C(NCc1cccc(OC(F)(F)F)c1)O[C@@H]1C(O)CN[C@@H]1Cc1ccc(-c2cnco2)cc1
InChIInChI=1S/C23H22F3N3O5/c24-23(25,26)34-17-3-1-2-15(8-17)10-29-22(31)33-21-18(28-11-19(21)30)9-14-4-6-16(7-5-14)20-12-27-13-32-20/h1-8,12-13,18-19,21,28,30H,9-11H2,(H,29,31)/t18-,19?,21+/m1/s1
InChIKeyFRNFXFUKFAJMNO-DRPMKMPGSA-N
MW477.44 g/mol
LogP3.41
Rot. Bonds7

About [(2R,3S)-4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidin-3-yl] N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate

[(2R,3S)-4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidin-3-yl] N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate (PubChem CID 176952697) has the molecular formula C23H22F3N3O5 and a molecular weight of 477.44 g/mol. Its IUPAC name is [(2R,3S)-4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidin-3-yl] N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate.

Molecular Properties

Compound Name[(2R,3S)-4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidin-3-yl] N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate
PubChem CID176952697
Molecular FormulaC23H22F3N3O5
Molecular Weight477.44 g/mol
Exact Mass477.15
IUPAC Name[(2R,3S)-4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidin-3-yl] N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate
SMILESO=C(NCc1cccc(OC(F)(F)F)c1)O[C@@H]1C(O)CN[C@@H]1Cc1ccc(-c2cnco2)cc1
InChIInChI=1S/C23H22F3N3O5/c24-23(25,26)34-17-3-1-2-15(8-17)10-29-22(31)33-21-18(28-11-19(21)30)9-14-4-6-16(7-5-14)20-12-27-13-32-20/h1-8,12-13,18-19,21,28,30H,9-11H2,(H,29,31)/t18-,19?,21+/m1/s1
InChIKeyFRNFXFUKFAJMNO-DRPMKMPGSA-N
XLogP3.41
TPSA105.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R,3S,4S)-4-hydroxy-2-[[4-[[1-[3-[[[(2R,3S,4S)-4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidin-3-yl]oxycarbonylamino]methyl]phenyl]imidazol-2-yl]methoxy]phenyl]methyl]pyrrolidin-3-yl] N-[[2-(3-hydroxyazetidin-1-yl)-4-pyridinyl]methyl]carbamate
CID 176953020
[(2R,3S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[(3,4-difluorophenyl)methyl]carbamate
CID 176952768
cis-(1S,2R)-2-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 51412984
N-[[3-(trifluoromethoxy)phenyl]methyl]oxolane-3-carboxamide
CID 74236468
hept-6-enyl N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate
CID 170199403
1-ethyl-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
CID 71250825
[(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]carbamate
CID 177120641
7-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]-2H-indazole-3-carboxylic acid
CID 126567048
1-(2,6-diethylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
CID 3818160
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,3-oxazol-5-yl)benzoate
CID 55835853
6-oxo-3-pyridin-4-yl-N-[[3-(trifluoromethoxy)phenyl]methyl]-1H-pyridazine-5-carboxamide
CID 59017983
1-(3-methyl-1-bicyclo[1.1.1]pentanyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
CID 169150569

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidin-3-yl] N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate?
The IUPAC name of [(2R,3S)-4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidin-3-yl] N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate (CID 176952697) is [(2R,3S)-4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidin-3-yl] N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate.
What is the SMILES notation for [(2R,3S)-4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidin-3-yl] N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate?
The canonical SMILES for [(2R,3S)-4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidin-3-yl] N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate is O=C(NCc1cccc(OC(F)(F)F)c1)O[C@@H]1C(O)CN[C@@H]1Cc1ccc(-c2cnco2)cc1.
What is the InChIKey of [(2R,3S)-4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidin-3-yl] N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate?
The InChIKey is FRNFXFUKFAJMNO-DRPMKMPGSA-N. The full InChI is InChI=1S/C23H22F3N3O5/c24-23(25,26)34-17-3-1-2-15(8-17)10-29-22(31)33-21-18(28-11-19(21)30)9-14-4-6-16(7-5-14)20-12-27-13-32-20/h1-8,12-13,18-19,21,28,30H,9-11H2,(H,29,31)/t18-,19?,21+/m1/s1.
What are the key properties of [(2R,3S)-4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidin-3-yl] N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate?
[(2R,3S)-4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidin-3-yl] N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate has a molecular weight of 477.44 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidin-3-yl] N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate is sourced from PubChem (CID 176952697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).