tert-butyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C18H21ClF3NO3 — CID 46856194

IUPACtert-butyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(Cl)c(C(F)(F)F)c2)=C(CO)C1
InChIInChI=1S/C18H21ClF3NO3/c1-17(2,3)26-16(25)23-7-6-13(12(9-23)10-24)11-4-5-15(19)14(8-11)18(20,21)22/h4-5,8,24H,6-7,9-10H2,1-3H3
InChIKeyWYIGUDQWNQQCNS-UHFFFAOYSA-N
MW391.82 g/mol
LogP4.75
Rot. Bonds2

About tert-butyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 46856194) has the molecular formula C18H21ClF3NO3 and a molecular weight of 391.82 g/mol. Its IUPAC name is tert-butyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID46856194
Molecular FormulaC18H21ClF3NO3
Molecular Weight391.82 g/mol
Exact Mass391.12
IUPAC Nametert-butyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(Cl)c(C(F)(F)F)c2)=C(CO)C1
InChIInChI=1S/C18H21ClF3NO3/c1-17(2,3)26-16(25)23-7-6-13(12(9-23)10-24)11-4-5-15(19)14(8-11)18(20,21)22/h4-5,8,24H,6-7,9-10H2,1-3H3
InChIKeyWYIGUDQWNQQCNS-UHFFFAOYSA-N
XLogP4.75
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.82
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-O-tert-butyl 5-O-methyl 4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 46855924
tert-butyl 4-ethyl-5-(4-methoxyphenyl)-2,3,6,7-tetrahydroazepine-1-carboxylate
CID 156626504
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2-(trifluoromethyl)benzoic acid
CID 134159387
tert-butyl 4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 113080122
tert-butyl 5-ethyl-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate;bis(carbon dioxide)
CID 158769325
tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 57366402
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 22116092
tert-butyl 3-(4-chloro-3-iodophenyl)-1-(3-hydroxypropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 69321995
tert-butyl 4-(chloromethyl)-5-fluoro-3,6-dihydro-2H-pyridine-1-carboxylate
CID 135152108
tert-butyl 5-[cyclopropyl-[(2,6-dichlorophenyl)methyl]carbamoyl]-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 59177320
tert-butyl 5-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162618656
tert-butyl 4-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxy-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170759021

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 46856194) is tert-butyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(Cl)c(C(F)(F)F)c2)=C(CO)C1.
What is the InChIKey of tert-butyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is WYIGUDQWNQQCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF3NO3/c1-17(2,3)26-16(25)23-7-6-13(12(9-23)10-24)11-4-5-15(19)14(8-11)18(20,21)22/h4-5,8,24H,6-7,9-10H2,1-3H3.
What are the key properties of tert-butyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 391.82 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 46856194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).