(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

C25H28ClF3N8O3 — CID 171513642

IUPAC(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
SMILESC[C@H]1C[C@@H](C(=O)Nc2ccc(C(F)(F)F)cc2Cl)n2c1c(N1CCNCC1)c(=O)n1nc(N3CCOCC3)nc21
InChIInChI=1S/C25H28ClF3N8O3/c1-14-12-18(21(38)31-17-3-2-15(13-16(17)26)25(27,28)29)36-19(14)20(34-6-4-30-5-7-34)22(39)37-24(36)32-23(33-37)35-8-10-40-11-9-35/h2-3,13-14,18,30H,4-12H2,1H3,(H,31,38)/t14-,18-/m0/s1
InChIKeyBHGISLHYMJFJPD-KSSFIOAISA-N
MW581.00 g/mol
LogP2.50
Rot. Bonds4

About (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

(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 (PubChem CID 171513642) has the molecular formula C25H28ClF3N8O3 and a molecular weight of 581.00 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171513642
Molecular FormulaC25H28ClF3N8O3
Molecular Weight581.00 g/mol
Exact Mass580.19
IUPAC Name(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
SMILESC[C@H]1C[C@@H](C(=O)Nc2ccc(C(F)(F)F)cc2Cl)n2c1c(N1CCNCC1)c(=O)n1nc(N3CCOCC3)nc21
InChIInChI=1S/C25H28ClF3N8O3/c1-14-12-18(21(38)31-17-3-2-15(13-16(17)26)25(27,28)29)36-19(14)20(34-6-4-30-5-7-34)22(39)37-24(36)32-23(33-37)35-8-10-40-11-9-35/h2-3,13-14,18,30H,4-12H2,1H3,(H,31,38)/t14-,18-/m0/s1
InChIKeyBHGISLHYMJFJPD-KSSFIOAISA-N
XLogP2.50
TPSA109.03 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.00
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

(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
(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]-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
(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
(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
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
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-ethyl-2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-7-oxo-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 172560393
(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-[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
tert-butyl 4-[(10R,12R)-12-[[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-10-methyl-7-oxo-4-(2,3,4,7-tetrahydrooxepin-6-yl)-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate
CID 178022097
(10S,12S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-10-methyl-7-oxo-4-[1-(trideuteriomethyl)indol-5-yl]-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide
CID 178022091
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1C[C@@H](C(=O)Nc2ccc(C(F)(F)F)cc2Cl)n2c1c(N1CCNCC1)c(=O)n1nc(N3CCOCC3)nc21.
What is the InChIKey of (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?
The InChIKey is BHGISLHYMJFJPD-KSSFIOAISA-N. The full InChI is InChI=1S/C25H28ClF3N8O3/c1-14-12-18(21(38)31-17-3-2-15(13-16(17)26)25(27,28)29)36-19(14)20(34-6-4-30-5-7-34)22(39)37-24(36)32-23(33-37)35-8-10-40-11-9-35/h2-3,13-14,18,30H,4-12H2,1H3,(H,31,38)/t14-,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 581.00 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171513642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).