N-[3-chloro-4-(trifluoromethoxy)phenyl]-4-(1-hydroxy-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)piperidine-1-carboxamide

C28H33ClF3N3O3 — CID 58280338

IUPACN-[3-chloro-4-(trifluoromethoxy)phenyl]-4-(1-hydroxy-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)piperidine-1-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)c(Cl)c1)N1CCC(C(O)CN2CCC3(CCc4ccccc43)CC2)CC1
InChIInChI=1S/C28H33ClF3N3O3/c29-23-17-21(5-6-25(23)38-28(30,31)32)33-26(37)35-13-8-20(9-14-35)24(36)18-34-15-11-27(12-16-34)10-7-19-3-1-2-4-22(19)27/h1-6,17,20,24,36H,7-16,18H2,(H,33,37)
InChIKeyNDLBGXPOBAMAAO-UHFFFAOYSA-N
MW552.04 g/mol
LogP5.82
Rot. Bonds5

About N-[3-chloro-4-(trifluoromethoxy)phenyl]-4-(1-hydroxy-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)piperidine-1-carboxamide

N-[3-chloro-4-(trifluoromethoxy)phenyl]-4-(1-hydroxy-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)piperidine-1-carboxamide (PubChem CID 58280338) has the molecular formula C28H33ClF3N3O3 and a molecular weight of 552.04 g/mol. Its IUPAC name is N-[3-chloro-4-(trifluoromethoxy)phenyl]-4-(1-hydroxy-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(trifluoromethoxy)phenyl]-4-(1-hydroxy-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)piperidine-1-carboxamide
PubChem CID58280338
Molecular FormulaC28H33ClF3N3O3
Molecular Weight552.04 g/mol
Exact Mass551.22
IUPAC NameN-[3-chloro-4-(trifluoromethoxy)phenyl]-4-(1-hydroxy-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)piperidine-1-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)c(Cl)c1)N1CCC(C(O)CN2CCC3(CCc4ccccc43)CC2)CC1
InChIInChI=1S/C28H33ClF3N3O3/c29-23-17-21(5-6-25(23)38-28(30,31)32)33-26(37)35-13-8-20(9-14-35)24(36)18-34-15-11-27(12-16-34)10-7-19-3-1-2-4-22(19)27/h1-6,17,20,24,36H,7-16,18H2,(H,33,37)
InChIKeyNDLBGXPOBAMAAO-UHFFFAOYSA-N
XLogP5.82
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.04
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-chloro-4-fluorophenyl)-1-[4-(1-hydroxy-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)piperidin-1-yl]prop-2-en-1-one
CID 76739706
N-(3,4-dichlorophenyl)-4-[1-hydroxy-2-(2-methylspiro[1,2,3a,4-tetrahydroindole-3,4'-piperidine]-1'-yl)ethyl]piperidine-1-carboxamide
CID 71045466
N-(3-chloro-4-propoxyphenyl)-4-(1-hydroxyethyl)piperidine-1-carboxamide
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4-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]-N-phenylpiperidine-1-carboxamide
CID 53057885
4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydropyridin-2-yl]-N-[3-chloro-4-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 162544792
1-[3-chloro-4-(trifluoromethoxy)anilino]cyclohexane-1-carboxylic acid
CID 171849054
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CID 113103998
N-(3-chloro-4-methoxyphenyl)-4-ethylpiperazine-1-carboxamide
CID 108988526
N-(3,4-dichlorophenyl)-4-hydroxy-4-[1-hydroxy-2-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]piperidine-1-carboxamide
CID 58950857
N-(4-chlorophenyl)-4-[hydroxy(phenyl)methyl]piperidine-1-carboxamide
CID 110884355
N-(3-chloro-4-methoxyphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide
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methyl 2-[4-[(3-chloro-4-propan-2-yloxyphenyl)carbamoyl]piperazin-1-yl]acetate
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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(trifluoromethoxy)phenyl]-4-(1-hydroxy-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)piperidine-1-carboxamide?
The IUPAC name of N-[3-chloro-4-(trifluoromethoxy)phenyl]-4-(1-hydroxy-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)piperidine-1-carboxamide (CID 58280338) is N-[3-chloro-4-(trifluoromethoxy)phenyl]-4-(1-hydroxy-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)piperidine-1-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(trifluoromethoxy)phenyl]-4-(1-hydroxy-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)piperidine-1-carboxamide?
The canonical SMILES for N-[3-chloro-4-(trifluoromethoxy)phenyl]-4-(1-hydroxy-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)piperidine-1-carboxamide is O=C(Nc1ccc(OC(F)(F)F)c(Cl)c1)N1CCC(C(O)CN2CCC3(CCc4ccccc43)CC2)CC1.
What is the InChIKey of N-[3-chloro-4-(trifluoromethoxy)phenyl]-4-(1-hydroxy-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)piperidine-1-carboxamide?
The InChIKey is NDLBGXPOBAMAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClF3N3O3/c29-23-17-21(5-6-25(23)38-28(30,31)32)33-26(37)35-13-8-20(9-14-35)24(36)18-34-15-11-27(12-16-34)10-7-19-3-1-2-4-22(19)27/h1-6,17,20,24,36H,7-16,18H2,(H,33,37).
What are the key properties of N-[3-chloro-4-(trifluoromethoxy)phenyl]-4-(1-hydroxy-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)piperidine-1-carboxamide?
N-[3-chloro-4-(trifluoromethoxy)phenyl]-4-(1-hydroxy-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)piperidine-1-carboxamide has a molecular weight of 552.04 g/mol, XLogP of 5.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(trifluoromethoxy)phenyl]-4-(1-hydroxy-2-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylethyl)piperidine-1-carboxamide is sourced from PubChem (CID 58280338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).