3-phenylpropyl-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamic acid

C17H21F3N2O3 — CID 87767809

IUPAC3-phenylpropyl-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamic acid
SMILESO=C(O)N(CCCc1ccccc1)C1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C17H21F3N2O3/c18-17(19,20)15(23)21-11-8-14(9-12-21)22(16(24)25)10-4-7-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H,24,25)
InChIKeyZGCOWZHGSKTXQJ-UHFFFAOYSA-N
MW358.36 g/mol
LogP3.15
Rot. Bonds5

About 3-phenylpropyl-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamic acid

3-phenylpropyl-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamic acid (PubChem CID 87767809) has the molecular formula C17H21F3N2O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is 3-phenylpropyl-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name3-phenylpropyl-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamic acid
PubChem CID87767809
Molecular FormulaC17H21F3N2O3
Molecular Weight358.36 g/mol
Exact Mass358.15
IUPAC Name3-phenylpropyl-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamic acid
SMILESO=C(O)N(CCCc1ccccc1)C1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C17H21F3N2O3/c18-17(19,20)15(23)21-11-8-14(9-12-21)22(16(24)25)10-4-7-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H,24,25)
InChIKeyZGCOWZHGSKTXQJ-UHFFFAOYSA-N
XLogP3.15
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4,4,4-trifluoro-N-({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylbutanamide
CID 23723278
N-(1-Methyl-piperidin-4-yl)-N-phenethyl-succinamic acid
CID 24746964
N-Trifluoroacetyldeoxyephedrine
CID 4601088
N-[6-(diaminomethylideneamino)hexyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid
CID 145948292
N-[7-(diaminomethylideneamino)heptyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid
CID 145948297
N-[8-(diaminomethylideneamino)octyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid
CID 145948298
N-[9-(diaminomethylideneamino)nonyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid
CID 145948299
N-[12-(diaminomethylideneamino)dodecyl]-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid
CID 145948300
1-(4-Benzylpiperidin-1-yl)-2,2,2-trifluoroethanone
CID 897795
N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)-3-butenamide
CID 23724009
N-(7-aminoheptyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid
CID 53316903
N-(9-aminononyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid
CID 53318206

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamic acid?
The IUPAC name of 3-phenylpropyl-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamic acid (CID 87767809) is 3-phenylpropyl-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamic acid.
What is the SMILES notation for 3-phenylpropyl-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamic acid?
The canonical SMILES for 3-phenylpropyl-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamic acid is O=C(O)N(CCCc1ccccc1)C1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 3-phenylpropyl-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamic acid?
The InChIKey is ZGCOWZHGSKTXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O3/c18-17(19,20)15(23)21-11-8-14(9-12-21)22(16(24)25)10-4-7-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H,24,25).
What are the key properties of 3-phenylpropyl-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamic acid?
3-phenylpropyl-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamic acid has a molecular weight of 358.36 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamic acid is sourced from PubChem (CID 87767809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).