1-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea

C16H22F3N3O3 — CID 125174751

IUPAC1-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea
SMILESO=C(NCCN1CCC[C@H](CO)C1)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C16H22F3N3O3/c17-16(18,19)25-14-6-2-1-5-13(14)21-15(24)20-7-9-22-8-3-4-12(10-22)11-23/h1-2,5-6,12,23H,3-4,7-11H2,(H2,20,21,24)/t12-/m0/s1
InChIKeyFVTOOZQPUBNKFM-LBPRGKRZSA-N
MW361.36 g/mol
LogP2.41
Rot. Bonds6

About 1-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea

1-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea (PubChem CID 125174751) has the molecular formula C16H22F3N3O3 and a molecular weight of 361.36 g/mol. Its IUPAC name is 1-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea
PubChem CID125174751
Molecular FormulaC16H22F3N3O3
Molecular Weight361.36 g/mol
Exact Mass361.16
IUPAC Name1-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea
SMILESO=C(NCCN1CCC[C@H](CO)C1)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C16H22F3N3O3/c17-16(18,19)25-14-6-2-1-5-13(14)21-15(24)20-7-9-22-8-3-4-12(10-22)11-23/h1-2,5-6,12,23H,3-4,7-11H2,(H2,20,21,24)/t12-/m0/s1
InChIKeyFVTOOZQPUBNKFM-LBPRGKRZSA-N
XLogP2.41
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-difluorophenyl)-3-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]urea
CID 118761885
1-[2-(1-methylpyrrolidin-2-yl)ethyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 72857196
methyl 3-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]-4-methoxybenzoate
CID 125163717
methyl 3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]-4-methoxybenzoate
CID 125163719
1-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-[2-(trifluoromethoxy)phenyl]urea
CID 47016115
N-[4-fluoro-3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]phenyl]propanamide
CID 97438260
1-(cyclohexylmethyl)-3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]urea
CID 164638769
1-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-3-[3-(piperidin-1-ylmethyl)phenyl]urea
CID 125159394
4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid
CID 61185657
1-[3-(3-chlorophenyl)phenyl]-3-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]ethyl]urea
CID 97443460
N-(2-aminophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]propanamide
CID 43590088
2-[3-(hydroxymethyl)piperidin-1-yl]-N-(2-phenoxyphenyl)acetamide
CID 110877824

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea (CID 125174751) is 1-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea is O=C(NCCN1CCC[C@H](CO)C1)Nc1ccccc1OC(F)(F)F.
What is the InChIKey of 1-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea?
The InChIKey is FVTOOZQPUBNKFM-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22F3N3O3/c17-16(18,19)25-14-6-2-1-5-13(14)21-15(24)20-7-9-22-8-3-4-12(10-22)11-23/h1-2,5-6,12,23H,3-4,7-11H2,(H2,20,21,24)/t12-/m0/s1.
What are the key properties of 1-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea?
1-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea has a molecular weight of 361.36 g/mol, XLogP of 2.41, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 125174751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).