(3S)-1-[[1-[1-(2-methylquinolin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)

C26H30F6N6O5 — CID 154891063

IUPAC(3S)-1-[[1-[1-(2-methylquinolin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cc(N2CCC(n3cc(CN4CC[C@H](O)C4)nn3)CC2)c2ccccc2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H28N6O.2C2HF3O2/c1-16-12-22(20-4-2-3-5-21(20)23-16)27-10-6-18(7-11-27)28-14-17(24-25-28)13-26-9-8-19(29)15-26;2*3-2(4,5)1(6)7/h2-5,12,14,18-19,29H,6-11,13,15H2,1H3;2*(H,6,7)/t19-;;/m0../s1
InChIKeyBRONKPMEHMZBAS-TXEPZDRESA-N
MW620.55 g/mol
LogP3.81
Rot. Bonds4

About (3S)-1-[[1-[1-(2-methylquinolin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)

(3S)-1-[[1-[1-(2-methylquinolin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154891063) has the molecular formula C26H30F6N6O5 and a molecular weight of 620.55 g/mol. Its IUPAC name is (3S)-1-[[1-[1-(2-methylquinolin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3S)-1-[[1-[1-(2-methylquinolin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
PubChem CID154891063
Molecular FormulaC26H30F6N6O5
Molecular Weight620.55 g/mol
Exact Mass620.22
IUPAC Name(3S)-1-[[1-[1-(2-methylquinolin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cc(N2CCC(n3cc(CN4CC[C@H](O)C4)nn3)CC2)c2ccccc2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H28N6O.2C2HF3O2/c1-16-12-22(20-4-2-3-5-21(20)23-16)27-10-6-18(7-11-27)28-14-17(24-25-28)13-26-9-8-19(29)15-26;2*3-2(4,5)1(6)7/h2-5,12,14,18-19,29H,6-11,13,15H2,1H3;2*(H,6,7)/t19-;;/m0../s1
InChIKeyBRONKPMEHMZBAS-TXEPZDRESA-N
XLogP3.81
TPSA144.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.55
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3S)-1-[[1-[1-(2-methylquinolin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) with MolForge

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Launch Full Analysis

Related Compounds

(3S)-1-[[1-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol
CID 31135307
2-[4-[4-(piperazin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 154885284
3-chloro-6-[4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyridazine;bis(2,2,2-trifluoroacetic acid)
CID 154888534
cyclobutanecarboxylic acid;2-methyl-4-pyrrolidin-1-ylquinoline
CID 158504598
[1-[1-[(6-methoxynaphthalen-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154888404
4-[4-(4-methylphenyl)triazol-1-yl]-1-[(5-methyl-1H-pyrazol-3-yl)methyl]piperidine;2,2,2-trifluoroacetic acid
CID 154885616
4-[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1-(thian-4-yl)piperidine;bis(2,2,2-trifluoroacetic acid)
CID 154891868
methyl 1-(2-methylquinolin-4-yl)pyrrolidine-3-carboxylate
CID 78983917
[1-[1-(3-fluoro-2-pyridinyl)piperidin-4-yl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid
CID 154887494
4-[[1-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)
CID 154885995
1-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-(4-thiophen-3-yltriazol-1-yl)piperidine;2,2,2-trifluoroacetic acid
CID 154889188
4-(3-bromo-4-methylpiperidin-1-yl)-2-methylquinoline
CID 102961080

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[1-[1-(2-methylquinolin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3S)-1-[[1-[1-(2-methylquinolin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) (CID 154891063) is (3S)-1-[[1-[1-(2-methylquinolin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3S)-1-[[1-[1-(2-methylquinolin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3S)-1-[[1-[1-(2-methylquinolin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) is Cc1cc(N2CCC(n3cc(CN4CC[C@H](O)C4)nn3)CC2)c2ccccc2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3S)-1-[[1-[1-(2-methylquinolin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BRONKPMEHMZBAS-TXEPZDRESA-N. The full InChI is InChI=1S/C22H28N6O.2C2HF3O2/c1-16-12-22(20-4-2-3-5-21(20)23-16)27-10-6-18(7-11-27)28-14-17(24-25-28)13-26-9-8-19(29)15-26;2*3-2(4,5)1(6)7/h2-5,12,14,18-19,29H,6-11,13,15H2,1H3;2*(H,6,7)/t19-;;/m0../s1.
What are the key properties of (3S)-1-[[1-[1-(2-methylquinolin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)?
(3S)-1-[[1-[1-(2-methylquinolin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 620.55 g/mol, XLogP of 3.81, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[1-[1-(2-methylquinolin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154891063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).