N-[2-chloro-4-(trifluoromethyl)phenyl]-2-(11-cyclopropyl-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl)acetamide;hydrochloride

C27H28Cl2F3N5O2 — CID 178108313

IUPACN-[2-chloro-4-(trifluoromethyl)phenyl]-2-(11-cyclopropyl-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl)acetamide;hydrochloride
SMILESCC1CC2(CCNCC2)c2c1n(CC(=O)Nc1ccc(C(F)(F)F)cc1Cl)c1ncc(C3CC3)nc1c2=O.Cl
InChIInChI=1S/C27H27ClF3N5O2.ClH/c1-14-11-26(6-8-32-9-7-26)21-23(14)36(25-22(24(21)38)35-19(12-33-25)15-2-3-15)13-20(37)34-18-5-4-16(10-17(18)28)27(29,30)31;/h4-5,10,12,14-15,32H,2-3,6-9,11,13H2,1H3,(H,34,37);1H
InChIKeyACGWNZWIMYAZLF-UHFFFAOYSA-N
MW582.45 g/mol
LogP5.53
Rot. Bonds4

About N-[2-chloro-4-(trifluoromethyl)phenyl]-2-(11-cyclopropyl-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl)acetamide;hydrochloride

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-(11-cyclopropyl-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl)acetamide;hydrochloride (PubChem CID 178108313) has the molecular formula C27H28Cl2F3N5O2 and a molecular weight of 582.45 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-(11-cyclopropyl-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-chloro-4-(trifluoromethyl)phenyl]-2-(11-cyclopropyl-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl)acetamide;hydrochloride
PubChem CID178108313
Molecular FormulaC27H28Cl2F3N5O2
Molecular Weight582.45 g/mol
Exact Mass581.16
IUPAC NameN-[2-chloro-4-(trifluoromethyl)phenyl]-2-(11-cyclopropyl-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl)acetamide;hydrochloride
SMILESCC1CC2(CCNCC2)c2c1n(CC(=O)Nc1ccc(C(F)(F)F)cc1Cl)c1ncc(C3CC3)nc1c2=O.Cl
InChIInChI=1S/C27H27ClF3N5O2.ClH/c1-14-11-26(6-8-32-9-7-26)21-23(14)36(25-22(24(21)38)35-19(12-33-25)15-2-3-15)13-20(37)34-18-5-4-16(10-17(18)28)27(29,30)31;/h4-5,10,12,14-15,32H,2-3,6-9,11,13H2,1H3,(H,34,37);1H
InChIKeyACGWNZWIMYAZLF-UHFFFAOYSA-N
XLogP5.53
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.45
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-chloro-4-(trifluoromethyl)phenyl]-2-(11-cyclopropyl-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl)acetamide;hydrochloride with MolForge

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Related Compounds

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(4S)-11-(dimethylamino)-1'-(2-methoxy-4-oxo-1H-pyridine-3-carbonyl)-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl]acetamide
CID 178108256
tert-butyl 2-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-5-(2-methoxy-4-pyridinyl)-12-methyl-8-oxospiro[2,4,5,6-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-triene-10,4'-piperidine]-1'-carboxylate
CID 178108234
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-cyclopropyl-6-ethyl-7-[(2S)-4-(2-methoxy-5-methyl-4-oxo-1H-pyridine-3-carbonyl)-2-methylpiperazin-1-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
CID 172629898
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-cyclopropyl-6-ethyl-7-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
CID 172629722
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(difluoromethoxy)-6-ethyl-8-oxo-7-piperazin-1-ylpyrido[2,3-b]pyrazin-5-yl]acetamide
CID 172629540
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-11-[2-methyl-6-(oxan-4-yl)-3-pyridinyl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide
CID 178163023
2-(11-bromo-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl)-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
CID 177161954
2-(11-bromo-2-oxospiro[5-thia-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl)-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
CID 177161899
2-[2-amino-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3-[(2-methoxy-4-pyridinyl)diazenyl]-7-methyl-4-oxospiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-piperidine]-1-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
CID 178108279
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-(1-cyanocyclopropanecarbonyl)-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide
CID 176829840
tert-butyl 5-[2-bromo-5-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-6-ethyl-8-oxopyrido[2,3-b]pyrazin-7-yl]-2,5-diazabicyclo[4.2.0]octane-2-carboxylate
CID 172629741
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[4-[(dimethylamino)methyl]-3-fluoro-5-methylphenyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide
CID 178162986

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-(11-cyclopropyl-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl)acetamide;hydrochloride?
The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-(11-cyclopropyl-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl)acetamide;hydrochloride (CID 178108313) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-(11-cyclopropyl-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl)acetamide;hydrochloride.
What is the SMILES notation for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-(11-cyclopropyl-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl)acetamide;hydrochloride?
The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-(11-cyclopropyl-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl)acetamide;hydrochloride is CC1CC2(CCNCC2)c2c1n(CC(=O)Nc1ccc(C(F)(F)F)cc1Cl)c1ncc(C3CC3)nc1c2=O.Cl.
What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-(11-cyclopropyl-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl)acetamide;hydrochloride?
The InChIKey is ACGWNZWIMYAZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N5O2.ClH/c1-14-11-26(6-8-32-9-7-26)21-23(14)36(25-22(24(21)38)35-19(12-33-25)15-2-3-15)13-20(37)34-18-5-4-16(10-17(18)28)27(29,30)31;/h4-5,10,12,14-15,32H,2-3,6-9,11,13H2,1H3,(H,34,37);1H.
What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-(11-cyclopropyl-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl)acetamide;hydrochloride?
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-(11-cyclopropyl-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl)acetamide;hydrochloride has a molecular weight of 582.45 g/mol, XLogP of 5.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-(11-cyclopropyl-4-methyl-8-oxospiro[2,10,13-triazatricyclo[7.4.0.03,7]trideca-1(13),3(7),9,11-tetraene-6,4'-piperidine]-2-yl)acetamide;hydrochloride is sourced from PubChem (CID 178108313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).