(4aS,10bS)-1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline;2,2,2-trifluoroacetic acid

C27H33F3N6O2 — CID 11855988

IUPAC(4aS,10bS)-1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline;2,2,2-trifluoroacetic acid
SMILESCN1CCN(c2cccc3[nH]c(CN4CCC[C@@H]5CCc6cccnc6[C@H]54)nc23)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H32N6.C2HF3O2/c1-29-13-15-30(16-14-29)21-8-2-7-20-24(21)28-22(27-20)17-31-12-4-6-19-10-9-18-5-3-11-26-23(18)25(19)31;3-2(4,5)1(6)7/h2-3,5,7-8,11,19,25H,4,6,9-10,12-17H2,1H3,(H,27,28);(H,6,7)/t19-,25+;/m1./s1
InChIKeyDYRCVWONZMEVHC-UFABNHQSSA-N
MW530.60 g/mol
LogP4.24
Rot. Bonds3

About (4aS,10bS)-1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline;2,2,2-trifluoroacetic acid

(4aS,10bS)-1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline;2,2,2-trifluoroacetic acid (PubChem CID 11855988) has the molecular formula C27H33F3N6O2 and a molecular weight of 530.60 g/mol. Its IUPAC name is (4aS,10bS)-1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4aS,10bS)-1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline;2,2,2-trifluoroacetic acid
PubChem CID11855988
Molecular FormulaC27H33F3N6O2
Molecular Weight530.60 g/mol
Exact Mass530.26
IUPAC Name(4aS,10bS)-1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline;2,2,2-trifluoroacetic acid
SMILESCN1CCN(c2cccc3[nH]c(CN4CCC[C@@H]5CCc6cccnc6[C@H]54)nc23)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H32N6.C2HF3O2/c1-29-13-15-30(16-14-29)21-8-2-7-20-24(21)28-22(27-20)17-31-12-4-6-19-10-9-18-5-3-11-26-23(18)25(19)31;3-2(4,5)1(6)7/h2-3,5,7-8,11,19,25H,4,6,9-10,12-17H2,1H3,(H,27,28);(H,6,7)/t19-,25+;/m1./s1
InChIKeyDYRCVWONZMEVHC-UFABNHQSSA-N
XLogP4.24
TPSA88.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4aS,10bS)-1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8S)-N-methyl-N-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 11610819
Way-207024
CID 11496610
Sdccggsk-0000286.P001
CID 22727427
Bay-985
CID 145925685
1-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-amine
CID 118057816
1-[2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl]-1-methylguanidine
CID 130196686
N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[(2-pyridylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 9959718
N-methyl-N-[[7-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 11545594
N-methyl-N-[[7-(piperazin-1-ylmethyl)-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 11545596
N-methyl-N-[(7-piperazin-1-yl-1H-benzimidazol-2-yl)methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 11625019
N-methyl-N-[[7-[3-(1-piperidyl)propyl]-1H-benzimidazol-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 11704409
(8R)-N-Methyl-N-{[4-(4-methyl-1-piperazinyl)-1H-benzimidazol-2-yl]methyl}-5,6,7,8-tetrahydro-8-quinolinamine
CID 11718076

Frequently Asked Questions

What is the IUPAC name of (4aS,10bS)-1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline;2,2,2-trifluoroacetic acid?
The IUPAC name of (4aS,10bS)-1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline;2,2,2-trifluoroacetic acid (CID 11855988) is (4aS,10bS)-1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4aS,10bS)-1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4aS,10bS)-1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline;2,2,2-trifluoroacetic acid is CN1CCN(c2cccc3[nH]c(CN4CCC[C@@H]5CCc6cccnc6[C@H]54)nc23)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of (4aS,10bS)-1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline;2,2,2-trifluoroacetic acid?
The InChIKey is DYRCVWONZMEVHC-UFABNHQSSA-N. The full InChI is InChI=1S/C25H32N6.C2HF3O2/c1-29-13-15-30(16-14-29)21-8-2-7-20-24(21)28-22(27-20)17-31-12-4-6-19-10-9-18-5-3-11-26-23(18)25(19)31;3-2(4,5)1(6)7/h2-3,5,7-8,11,19,25H,4,6,9-10,12-17H2,1H3,(H,27,28);(H,6,7)/t19-,25+;/m1./s1.
What are the key properties of (4aS,10bS)-1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline;2,2,2-trifluoroacetic acid?
(4aS,10bS)-1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline;2,2,2-trifluoroacetic acid has a molecular weight of 530.60 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bS)-1-[[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]-3,4,4a,5,6,10b-hexahydro-2H-1,10-phenanthroline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11855988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).