N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide

C22H21ClF3N3O2 — CID 91507549

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
SMILESCc1ccc(C2=CC3(CCN(C(=O)Nc4cc(C(F)(F)F)ccc4Cl)CC3)ON2)cc1
InChIInChI=1S/C22H21ClF3N3O2/c1-14-2-4-15(5-3-14)19-13-21(31-28-19)8-10-29(11-9-21)20(30)27-18-12-16(22(24,25)26)6-7-17(18)23/h2-7,12-13,28H,8-11H2,1H3,(H,27,30)
InChIKeyUNIXFLBPBFGCAA-UHFFFAOYSA-N
MW451.88 g/mol
LogP5.61
Rot. Bonds2

About N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide (PubChem CID 91507549) has the molecular formula C22H21ClF3N3O2 and a molecular weight of 451.88 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
PubChem CID91507549
Molecular FormulaC22H21ClF3N3O2
Molecular Weight451.88 g/mol
Exact Mass451.13
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
SMILESCc1ccc(C2=CC3(CCN(C(=O)Nc4cc(C(F)(F)F)ccc4Cl)CC3)ON2)cc1
InChIInChI=1S/C22H21ClF3N3O2/c1-14-2-4-15(5-3-14)19-13-21(31-28-19)8-10-29(11-9-21)20(30)27-18-12-16(22(24,25)26)6-7-17(18)23/h2-7,12-13,28H,8-11H2,1H3,(H,27,30)
InChIKeyUNIXFLBPBFGCAA-UHFFFAOYSA-N
XLogP5.61
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.88
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[(4-Chlorophenyl)methyl]piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
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Tert-butyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carboxylate
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Tert-butyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-3-phenylpiperazine-1-carboxylate
CID 127043326
Tert-butyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-3-methylpiperazine-1-carboxylate
CID 127044171
1-N,4-N-bis[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1,4-dicarboxamide
CID 155564454
1-Benzyl-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea
CID 126711696
N-(2-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 1079406
1-(1-Benzylpiperidin-4-yl)-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
CID 3852614
1-[2-Chloro-5-(trifluoromethyl)phenyl]-3-[4-(piperidin-1-ylmethyl)phenyl]urea
CID 17087694
1-Benzyl-3-[2-chloro-5-(trifluoromethyl)phenyl]-1-phenylurea
CID 306330
3-[2-Chloro-5-(trifluoromethyl)phenyl]-1-cyclohexyl-1-propan-2-ylurea
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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide (CID 91507549) is N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide is Cc1ccc(C2=CC3(CCN(C(=O)Nc4cc(C(F)(F)F)ccc4Cl)CC3)ON2)cc1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
The InChIKey is UNIXFLBPBFGCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N3O2/c1-14-2-4-15(5-3-14)19-13-21(31-28-19)8-10-29(11-9-21)20(30)27-18-12-16(22(24,25)26)6-7-17(18)23/h2-7,12-13,28H,8-11H2,1H3,(H,27,30).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide has a molecular weight of 451.88 g/mol, XLogP of 5.61, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide is sourced from PubChem (CID 91507549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).