(3S)-1-[[4-(3-chloropropoxy)-3-methoxyphenyl]methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

C19H26ClF3N2O3 — CID 100625628

IUPAC(3S)-1-[[4-(3-chloropropoxy)-3-methoxyphenyl]methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILESCOc1cc(CN2CCC[C@H](C(=O)NCC(F)(F)F)C2)ccc1OCCCCl
InChIInChI=1S/C19H26ClF3N2O3/c1-27-17-10-14(5-6-16(17)28-9-3-7-20)11-25-8-2-4-15(12-25)18(26)24-13-19(21,22)23/h5-6,10,15H,2-4,7-9,11-13H2,1H3,(H,24,26)/t15-/m0/s1
InChIKeyGBRIFKWUGMNOFD-HNNXBMFYSA-N
MW422.88 g/mol
LogP3.59
Rot. Bonds9

About (3S)-1-[[4-(3-chloropropoxy)-3-methoxyphenyl]methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

(3S)-1-[[4-(3-chloropropoxy)-3-methoxyphenyl]methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (PubChem CID 100625628) has the molecular formula C19H26ClF3N2O3 and a molecular weight of 422.88 g/mol. Its IUPAC name is (3S)-1-[[4-(3-chloropropoxy)-3-methoxyphenyl]methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[[4-(3-chloropropoxy)-3-methoxyphenyl]methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
PubChem CID100625628
Molecular FormulaC19H26ClF3N2O3
Molecular Weight422.88 g/mol
Exact Mass422.16
IUPAC Name(3S)-1-[[4-(3-chloropropoxy)-3-methoxyphenyl]methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILESCOc1cc(CN2CCC[C@H](C(=O)NCC(F)(F)F)C2)ccc1OCCCCl
InChIInChI=1S/C19H26ClF3N2O3/c1-27-17-10-14(5-6-16(17)28-9-3-7-20)11-25-8-2-4-15(12-25)18(26)24-13-19(21,22)23/h5-6,10,15H,2-4,7-9,11-13H2,1H3,(H,24,26)/t15-/m0/s1
InChIKeyGBRIFKWUGMNOFD-HNNXBMFYSA-N
XLogP3.59
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.88
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3,4-dimethoxyphenyl)propyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 46765225
(3R)-1-[(3-fluorophenyl)methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 94819145
N-(2-aminoethyl)-1-[(3-methoxy-4-methylphenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 120837238
N-ethyl-1-[(3-methoxy-4-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
CID 56785604
[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 3409928
[(3S)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 756481
(3R)-1-[(4-fluorophenyl)methyl]-N-[3-(2-methoxyphenyl)propyl]piperidine-3-carboxamide
CID 94020490
(3S)-1-[(4-fluorophenyl)methyl]-N-[3-(2-methoxyphenyl)propyl]piperidine-3-carboxamide
CID 94020491
(3R)-1-[(4-chlorophenyl)methyl]-N-(2,2-dimethylpropyl)piperidine-3-carboxamide
CID 100777778
N-propyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 49441141
(3R)-1-[(4-fluorophenyl)methyl]-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 94015942
1-[(4-methoxy-3-methylphenyl)methyl]piperidine-3-carboxamide
CID 6456310

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[4-(3-chloropropoxy)-3-methoxyphenyl]methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[[4-(3-chloropropoxy)-3-methoxyphenyl]methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (CID 100625628) is (3S)-1-[[4-(3-chloropropoxy)-3-methoxyphenyl]methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[[4-(3-chloropropoxy)-3-methoxyphenyl]methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[[4-(3-chloropropoxy)-3-methoxyphenyl]methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is COc1cc(CN2CCC[C@H](C(=O)NCC(F)(F)F)C2)ccc1OCCCCl.
What is the InChIKey of (3S)-1-[[4-(3-chloropropoxy)-3-methoxyphenyl]methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The InChIKey is GBRIFKWUGMNOFD-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H26ClF3N2O3/c1-27-17-10-14(5-6-16(17)28-9-3-7-20)11-25-8-2-4-15(12-25)18(26)24-13-19(21,22)23/h5-6,10,15H,2-4,7-9,11-13H2,1H3,(H,24,26)/t15-/m0/s1.
What are the key properties of (3S)-1-[[4-(3-chloropropoxy)-3-methoxyphenyl]methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
(3S)-1-[[4-(3-chloropropoxy)-3-methoxyphenyl]methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide has a molecular weight of 422.88 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[4-(3-chloropropoxy)-3-methoxyphenyl]methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is sourced from PubChem (CID 100625628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).