1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methyl-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

C15H26F3N3O2 — CID 124731511

IUPAC1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methyl-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESCN(C[C@@H]1CCCC[C@H]1O)C(=O)N[C@H]1CCN(CC(F)(F)F)C1
InChIInChI=1S/C15H26F3N3O2/c1-20(8-11-4-2-3-5-13(11)22)14(23)19-12-6-7-21(9-12)10-15(16,17)18/h11-13,22H,2-10H2,1H3,(H,19,23)/t11-,12-,13+/m0/s1
InChIKeyJBYDWWQGIXLJBP-RWMBFGLXSA-N
MW337.39 g/mol
LogP1.82
Rot. Bonds4

About 1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methyl-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methyl-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (PubChem CID 124731511) has the molecular formula C15H26F3N3O2 and a molecular weight of 337.39 g/mol. Its IUPAC name is 1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methyl-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methyl-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
PubChem CID124731511
Molecular FormulaC15H26F3N3O2
Molecular Weight337.39 g/mol
Exact Mass337.20
IUPAC Name1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methyl-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESCN(C[C@@H]1CCCC[C@H]1O)C(=O)N[C@H]1CCN(CC(F)(F)F)C1
InChIInChI=1S/C15H26F3N3O2/c1-20(8-11-4-2-3-5-13(11)22)14(23)19-12-6-7-21(9-12)10-15(16,17)18/h11-13,22H,2-10H2,1H3,(H,19,23)/t11-,12-,13+/m0/s1
InChIKeyJBYDWWQGIXLJBP-RWMBFGLXSA-N
XLogP1.82
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 109398543
1-[(4-methoxyphenyl)methyl]-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 49134865
1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-(1-pyridin-2-ylpyrrolidin-3-yl)urea
CID 110012790
3-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]piperidine-1-carboxamide
CID 60606505
2-methyl-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]propanamide
CID 166529361
N-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]acetamide
CID 126774083
tert-butyl N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamate
CID 167448349
1-cyclohexyl-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 110957530
1-cyclohexyl-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 110957529
N-[(3R)-1-(2,2-dimethylpropyl)pyrrolidin-3-yl]acetamide
CID 58877738
3-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methylurea
CID 129445929
(5S)-5-methyl-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,4-thiazepane-4-carboxamide
CID 100702160

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methyl-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methyl-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (CID 124731511) is 1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methyl-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methyl-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methyl-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is CN(C[C@@H]1CCCC[C@H]1O)C(=O)N[C@H]1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methyl-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The InChIKey is JBYDWWQGIXLJBP-RWMBFGLXSA-N. The full InChI is InChI=1S/C15H26F3N3O2/c1-20(8-11-4-2-3-5-13(11)22)14(23)19-12-6-7-21(9-12)10-15(16,17)18/h11-13,22H,2-10H2,1H3,(H,19,23)/t11-,12-,13+/m0/s1.
What are the key properties of 1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methyl-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methyl-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea has a molecular weight of 337.39 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methyl-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 124731511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).