CID 174041923

C26H27B7F3N5O2 — CID 174041923

IUPAC—
SMILES[B]c1c([B])c([B])c(C([B])([B])N2CCC(CCOC(=O)N3[C@H](C)CN(c4cnc(C(F)(F)F)cn4)C[C@H]3C)CC2)c([B])c1[B]
InChIInChI=1S/C26H27B7F3N5O2/c1-13-11-39(17-10-37-16(9-38-17)26(34,35)36)12-14(2)41(13)24(42)43-8-5-15-3-6-40(7-4-15)25(32,33)18-19(27)21(29)23(31)22(30)20(18)28/h9-10,13-15H,3-8,11-12H2,1-2H3/t13-,14-/m1/s1
InChIKeyLNZKOWSKYRIGLR-ZIAGYGMSSA-N
MW574.21 g/mol
LogP-2.25
Rot. Bonds6

About CID 174041923

CID 174041923 (PubChem CID 174041923) has the molecular formula C26H27B7F3N5O2 and a molecular weight of 574.21 g/mol.

Molecular Properties

Compound NameCID 174041923
PubChem CID174041923
Molecular FormulaC26H27B7F3N5O2
Molecular Weight574.21 g/mol
Exact Mass575.28
IUPAC Name—
SMILES[B]c1c([B])c([B])c(C([B])([B])N2CCC(CCOC(=O)N3[C@H](C)CN(c4cnc(C(F)(F)F)cn4)C[C@H]3C)CC2)c([B])c1[B]
InChIInChI=1S/C26H27B7F3N5O2/c1-13-11-39(17-10-37-16(9-38-17)26(34,35)36)12-14(2)41(13)24(42)43-8-5-15-3-6-40(7-4-15)25(32,33)18-19(27)21(29)23(31)22(30)20(18)28/h9-10,13-15H,3-8,11-12H2,1-2H3/t13-,14-/m1/s1
InChIKeyLNZKOWSKYRIGLR-ZIAGYGMSSA-N
XLogP-2.25
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.21
LogP ≤ 5-2.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 174134904
CID 174134904
(1-benzylpiperidin-4-yl)methyl (2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 166704553
(2R,6R)-N-(1-benzylpiperidin-4-yl)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide
CID 166704368
[1-[(4-chlorophenyl)methyl]piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 166705002
CID 174134823
CID 174134823
2-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]ethyl (2S,6S)-2,6-dimethyl-4-(5-methylpyrimidin-2-yl)piperazine-1-carboxylate
CID 167442796
2-[(2S)-4-benzyl-1-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-2-yl]ethyl acetate
CID 170428570
N-methyl-1-[5-(trifluoromethyl)pyrazin-2-yl]piperidin-4-amine;hydrochloride
CID 161351498
ethane;methyl (2S,6R)-2,6-dimethyl-4-(5-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 144929756
2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-5-(trifluoromethyl)pyrazine
CID 166704994
2-bromo-5-(trifluoromethyl)pyrazine;(2R,6R)-2,6-dimethylpiperazine;2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-5-(trifluoromethyl)pyrazine
CID 161184984
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(5-methoxypyrazin-2-yl)-2,6-dimethylpiperazine-1-carboxamide
CID 140942757

Frequently Asked Questions

What is the IUPAC name of CID 174041923?
The IUPAC name of CID 174041923 (CID 174041923) is not available.
What is the SMILES notation for CID 174041923?
The canonical SMILES for CID 174041923 is [B]c1c([B])c([B])c(C([B])([B])N2CCC(CCOC(=O)N3[C@H](C)CN(c4cnc(C(F)(F)F)cn4)C[C@H]3C)CC2)c([B])c1[B].
What is the InChIKey of CID 174041923?
The InChIKey is LNZKOWSKYRIGLR-ZIAGYGMSSA-N. The full InChI is InChI=1S/C26H27B7F3N5O2/c1-13-11-39(17-10-37-16(9-38-17)26(34,35)36)12-14(2)41(13)24(42)43-8-5-15-3-6-40(7-4-15)25(32,33)18-19(27)21(29)23(31)22(30)20(18)28/h9-10,13-15H,3-8,11-12H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of CID 174041923?
CID 174041923 has a molecular weight of 574.21 g/mol, XLogP of -2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174041923 is sourced from PubChem (CID 174041923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).