1-[(1S,2S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

C16H20F3N3O2 — CID 138053092

IUPAC1-[(1S,2S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESO=C(NC1CCN(CC(F)(F)F)C1)N[C@H]1Cc2ccccc2[C@@H]1O
InChIInChI=1S/C16H20F3N3O2/c17-16(18,19)9-22-6-5-11(8-22)20-15(24)21-13-7-10-3-1-2-4-12(10)14(13)23/h1-4,11,13-14,23H,5-9H2,(H2,20,21,24)/t11?,13-,14-/m0/s1
InChIKeyIGEXSNOIQRAPOO-VNXPTHQBSA-N
MW343.35 g/mol
LogP1.58
Rot. Bonds3

About 1-[(1S,2S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

1-[(1S,2S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (PubChem CID 138053092) has the molecular formula C16H20F3N3O2 and a molecular weight of 343.35 g/mol. Its IUPAC name is 1-[(1S,2S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[(1S,2S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
PubChem CID138053092
Molecular FormulaC16H20F3N3O2
Molecular Weight343.35 g/mol
Exact Mass343.15
IUPAC Name1-[(1S,2S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESO=C(NC1CCN(CC(F)(F)F)C1)N[C@H]1Cc2ccccc2[C@@H]1O
InChIInChI=1S/C16H20F3N3O2/c17-16(18,19)9-22-6-5-11(8-22)20-15(24)21-13-7-10-3-1-2-4-12(10)14(13)23/h1-4,11,13-14,23H,5-9H2,(H2,20,21,24)/t11?,13-,14-/m0/s1
InChIKeyIGEXSNOIQRAPOO-VNXPTHQBSA-N
XLogP1.58
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-benzylpiperidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 48953524
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111913790
1-(2-tert-butylphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 49111082
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 110910587
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 60816945
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 48955806
1-[(2R)-2-(furan-2-yl)-2-hydroxypropyl]-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 95932826
N-[(1R,2S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]acetamide
CID 130969150
2-methyl-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]propanamide
CID 166529361
1-[2-(2-fluorophenyl)cyclopropyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111916041
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 110985898
tert-butyl N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamate
CID 167448349

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-[(1S,2S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (CID 138053092) is 1-[(1S,2S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[(1S,2S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[(1S,2S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is O=C(NC1CCN(CC(F)(F)F)C1)N[C@H]1Cc2ccccc2[C@@H]1O.
What is the InChIKey of 1-[(1S,2S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The InChIKey is IGEXSNOIQRAPOO-VNXPTHQBSA-N. The full InChI is InChI=1S/C16H20F3N3O2/c17-16(18,19)9-22-6-5-11(8-22)20-15(24)21-13-7-10-3-1-2-4-12(10)14(13)23/h1-4,11,13-14,23H,5-9H2,(H2,20,21,24)/t11?,13-,14-/m0/s1.
What are the key properties of 1-[(1S,2S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
1-[(1S,2S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea has a molecular weight of 343.35 g/mol, XLogP of 1.58, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 138053092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).