(10R,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-8-[(3R)-3-methylpiperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide

C27H29ClF3N7O3 — CID 171513605

IUPAC(10R,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-8-[(3R)-3-methylpiperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide
SMILESC[C@@H]1CN(c2c3n(c4nc(C5=CCOCC5)nn4c2=O)[C@@H](C(=O)Nc2ccc(C(F)(F)F)cc2Cl)C[C@H]3C)CCN1
InChIInChI=1S/C27H29ClF3N7O3/c1-14-11-20(24(39)33-19-4-3-17(12-18(19)28)27(29,30)31)37-21(14)22(36-8-7-32-15(2)13-36)25(40)38-26(37)34-23(35-38)16-5-9-41-10-6-16/h3-5,12,14-15,20,32H,6-11,13H2,1-2H3,(H,33,39)/t14-,15-,20-/m1/s1
InChIKeyLOMJSPBKSSAQFD-STXHMFSFSA-N
MW592.02 g/mol
LogP3.85
Rot. Bonds4

About (10R,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-8-[(3R)-3-methylpiperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide

(10R,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-8-[(3R)-3-methylpiperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide (PubChem CID 171513605) has the molecular formula C27H29ClF3N7O3 and a molecular weight of 592.02 g/mol. Its IUPAC name is (10R,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-8-[(3R)-3-methylpiperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide.

Molecular Properties

Compound Name(10R,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-8-[(3R)-3-methylpiperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide
PubChem CID171513605
Molecular FormulaC27H29ClF3N7O3
Molecular Weight592.02 g/mol
Exact Mass591.20
IUPAC Name(10R,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-8-[(3R)-3-methylpiperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide
SMILESC[C@@H]1CN(c2c3n(c4nc(C5=CCOCC5)nn4c2=O)[C@@H](C(=O)Nc2ccc(C(F)(F)F)cc2Cl)C[C@H]3C)CCN1
InChIInChI=1S/C27H29ClF3N7O3/c1-14-11-20(24(39)33-19-4-3-17(12-18(19)28)27(29,30)31)37-21(14)22(36-8-7-32-15(2)13-36)25(40)38-26(37)34-23(35-38)16-5-9-41-10-6-16/h3-5,12,14-15,20,32H,6-11,13H2,1-2H3,(H,33,39)/t14-,15-,20-/m1/s1
InChIKeyLOMJSPBKSSAQFD-STXHMFSFSA-N
XLogP3.85
TPSA105.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.02
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (10R,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-8-[(3R)-3-methylpiperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide with MolForge

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Related Compounds

(10S,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[(3R)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3-methylpiperazin-1-yl]-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide
CID 171513657
(10S,12S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(4-fluoro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide
CID 171513610
(10R,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide
CID 171513645
N-[2-chloro-4-(trifluoromethyl)phenyl]-8-[(1S,6S)-2,5-diazabicyclo[4.2.0]octan-2-yl]-4-(7,7-dideuterio-5,6-dihydro-2H-oxepin-4-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide
CID 177182042
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-(3-methylpiperazin-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 167354300
(10S,12S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-10-methyl-4-morpholin-4-yl-7-oxo-8-piperazin-1-yl-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide
CID 171513642
(10S,12S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-[7-(methoxymethoxy)-2,3-dihydrofuro[3,2-c]pyridine-6-carbonyl]piperazin-1-yl]-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide
CID 171513682
(10R,12S)-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-10-methyl-N-[2-methyl-4-(trifluoromethyl)phenyl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide
CID 171513581
tert-butyl 4-[12-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]-4-(3,6-dihydro-2H-pyran-4-yl)-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate
CID 171513540
tert-butyl 4-[(10S,12S)-12-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate
CID 178022103
(10S,12S)-N-[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]-10-methyl-7-oxo-8-piperazin-1-yl-4-(2,3,4,7-tetrahydrooxepin-6-yl)-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide
CID 178022099
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5,6-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 177322549

Frequently Asked Questions

What is the IUPAC name of (10R,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-8-[(3R)-3-methylpiperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide?
The IUPAC name of (10R,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-8-[(3R)-3-methylpiperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide (CID 171513605) is (10R,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-8-[(3R)-3-methylpiperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide.
What is the SMILES notation for (10R,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-8-[(3R)-3-methylpiperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide?
The canonical SMILES for (10R,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-8-[(3R)-3-methylpiperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide is C[C@@H]1CN(c2c3n(c4nc(C5=CCOCC5)nn4c2=O)[C@@H](C(=O)Nc2ccc(C(F)(F)F)cc2Cl)C[C@H]3C)CCN1.
What is the InChIKey of (10R,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-8-[(3R)-3-methylpiperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide?
The InChIKey is LOMJSPBKSSAQFD-STXHMFSFSA-N. The full InChI is InChI=1S/C27H29ClF3N7O3/c1-14-11-20(24(39)33-19-4-3-17(12-18(19)28)27(29,30)31)37-21(14)22(36-8-7-32-15(2)13-36)25(40)38-26(37)34-23(35-38)16-5-9-41-10-6-16/h3-5,12,14-15,20,32H,6-11,13H2,1-2H3,(H,33,39)/t14-,15-,20-/m1/s1.
What are the key properties of (10R,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-8-[(3R)-3-methylpiperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide?
(10R,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-8-[(3R)-3-methylpiperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide has a molecular weight of 592.02 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-8-[(3R)-3-methylpiperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide is sourced from PubChem (CID 171513605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).