N-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide

C23H20ClF6N3O3 — CID 15942083

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCC2(CC1)CN(Cc1ccc(C(F)(F)F)cc1)C(=O)O2
InChIInChI=1S/C23H20ClF6N3O3/c24-18-6-5-16(11-17(18)23(28,29)30)31-19(34)32-9-7-21(8-10-32)13-33(20(35)36-21)12-14-1-3-15(4-2-14)22(25,26)27/h1-6,11H,7-10,12-13H2,(H,31,34)
InChIKeyWIZGXJXENNSYTE-UHFFFAOYSA-N
MW535.87 g/mol
LogP6.40
Rot. Bonds3

About N-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 15942083) has the molecular formula C23H20ClF6N3O3 and a molecular weight of 535.87 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
PubChem CID15942083
Molecular FormulaC23H20ClF6N3O3
Molecular Weight535.87 g/mol
Exact Mass535.11
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCC2(CC1)CN(Cc1ccc(C(F)(F)F)cc1)C(=O)O2
InChIInChI=1S/C23H20ClF6N3O3/c24-18-6-5-16(11-17(18)23(28,29)30)31-19(34)32-9-7-21(8-10-32)13-33(20(35)36-21)12-14-1-3-15(4-2-14)22(25,26)27/h1-6,11H,7-10,12-13H2,(H,31,34)
InChIKeyWIZGXJXENNSYTE-UHFFFAOYSA-N
XLogP6.40
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.87
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Benzyl-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea
CID 126711571
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(E)-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]phenyl]urea
CID 90676449
Tert-butyl 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-3-phenylpiperazine-1-carboxylate
CID 127043327
Tert-butyl 4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-3-methylpiperazine-1-carboxylate
CID 127044172
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(E)-4-(2,6-dimethylmorpholin-4-yl)-4-oxobut-2-en-2-yl]phenyl]urea
CID 90676459
N-[4-chloro-3-(trifluoromethyl)phenyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 23604725
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-phenylpiperidine-1-carboxamide
CID 44765735
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)piperidine-1-carboxamide
CID 44765736
Tert-butyl N-(1-{[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}piperidin-4-YL)carbamate
CID 46262428
(2S,6R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,6-dimethylmorpholine-4-carboxamide
CID 132457459
3-benzyl-N-(3-fluorophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
CID 11993376
3-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
CID 11993381

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide (CID 15942083) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCC2(CC1)CN(Cc1ccc(C(F)(F)F)cc1)C(=O)O2.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide?
The InChIKey is WIZGXJXENNSYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF6N3O3/c24-18-6-5-16(11-17(18)23(28,29)30)31-19(34)32-9-7-21(8-10-32)13-33(20(35)36-21)12-14-1-3-15(4-2-14)22(25,26)27/h1-6,11H,7-10,12-13H2,(H,31,34).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 535.87 g/mol, XLogP of 6.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 15942083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).