1-[(3S)-1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-3-[(2S)-4-hydroxy-2-methylbutyl]urea

C18H28FN3O2 — CID 95936376

IUPAC1-[(3S)-1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-3-[(2S)-4-hydroxy-2-methylbutyl]urea
SMILESCc1cc(F)ccc1N1CCC[C@H](NC(=O)NC[C@@H](C)CCO)C1
InChIInChI=1S/C18H28FN3O2/c1-13(7-9-23)11-20-18(24)21-16-4-3-8-22(12-16)17-6-5-15(19)10-14(17)2/h5-6,10,13,16,23H,3-4,7-9,11-12H2,1-2H3,(H2,20,21,24)/t13-,16-/m0/s1
InChIKeyDTDGWYALIPFYAR-BBRMVZONSA-N
MW337.44 g/mol
LogP2.42
Rot. Bonds6

About 1-[(3S)-1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-3-[(2S)-4-hydroxy-2-methylbutyl]urea

1-[(3S)-1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-3-[(2S)-4-hydroxy-2-methylbutyl]urea (PubChem CID 95936376) has the molecular formula C18H28FN3O2 and a molecular weight of 337.44 g/mol. Its IUPAC name is 1-[(3S)-1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-3-[(2S)-4-hydroxy-2-methylbutyl]urea.

Molecular Properties

Compound Name1-[(3S)-1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-3-[(2S)-4-hydroxy-2-methylbutyl]urea
PubChem CID95936376
Molecular FormulaC18H28FN3O2
Molecular Weight337.44 g/mol
Exact Mass337.22
IUPAC Name1-[(3S)-1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-3-[(2S)-4-hydroxy-2-methylbutyl]urea
SMILESCc1cc(F)ccc1N1CCC[C@H](NC(=O)NC[C@@H](C)CCO)C1
InChIInChI=1S/C18H28FN3O2/c1-13(7-9-23)11-20-18(24)21-16-4-3-8-22(12-16)17-6-5-15(19)10-14(17)2/h5-6,10,13,16,23H,3-4,7-9,11-12H2,1-2H3,(H2,20,21,24)/t13-,16-/m0/s1
InChIKeyDTDGWYALIPFYAR-BBRMVZONSA-N
XLogP2.42
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(3S)-1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-3-[(2S)-4-hydroxy-2-methylbutyl]urea with MolForge

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Related Compounds

1-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-3-(5-hydroxypentan-2-yl)urea
CID 71921543
(2R)-2-amino-N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]propanamide
CID 119883938
2-amino-N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]acetamide
CID 119883950
2-amino-N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-2-methylpropanamide;dihydrochloride
CID 119883913
1-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-3-(2-methyl-1,2,4-triazol-3-yl)urea
CID 136520325
2-amino-N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-2-(4-methylphenyl)acetamide;dihydrochloride
CID 120670287
N-[(3R)-1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-1,5-dimethylpyrazole-3-carboxamide
CID 95629403
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]propanamide
CID 86965768
1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-(2-hydroxyethyl)urea
CID 111424850
N-[(3R)-1-(4-fluoro-2-methylphenyl)piperidin-3-yl]thiadiazole-5-carboxamide
CID 124565601
(2S,4S)-N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120636999
2-amino-N-[1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-2-phenylpropanamide
CID 120596808

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-3-[(2S)-4-hydroxy-2-methylbutyl]urea?
The IUPAC name of 1-[(3S)-1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-3-[(2S)-4-hydroxy-2-methylbutyl]urea (CID 95936376) is 1-[(3S)-1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-3-[(2S)-4-hydroxy-2-methylbutyl]urea.
What is the SMILES notation for 1-[(3S)-1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-3-[(2S)-4-hydroxy-2-methylbutyl]urea?
The canonical SMILES for 1-[(3S)-1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-3-[(2S)-4-hydroxy-2-methylbutyl]urea is Cc1cc(F)ccc1N1CCC[C@H](NC(=O)NC[C@@H](C)CCO)C1.
What is the InChIKey of 1-[(3S)-1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-3-[(2S)-4-hydroxy-2-methylbutyl]urea?
The InChIKey is DTDGWYALIPFYAR-BBRMVZONSA-N. The full InChI is InChI=1S/C18H28FN3O2/c1-13(7-9-23)11-20-18(24)21-16-4-3-8-22(12-16)17-6-5-15(19)10-14(17)2/h5-6,10,13,16,23H,3-4,7-9,11-12H2,1-2H3,(H2,20,21,24)/t13-,16-/m0/s1.
What are the key properties of 1-[(3S)-1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-3-[(2S)-4-hydroxy-2-methylbutyl]urea?
1-[(3S)-1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-3-[(2S)-4-hydroxy-2-methylbutyl]urea has a molecular weight of 337.44 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(4-fluoro-2-methylphenyl)piperidin-3-yl]-3-[(2S)-4-hydroxy-2-methylbutyl]urea is sourced from PubChem (CID 95936376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).