CID 174134904

C25H23B7F3N5O2 — CID 174134904

IUPAC—
SMILES[B]c1c([B])c([B])c(C([B])([B])N2CC3(CC(OC(=O)N4[C@H](C)CN(c5cnc(C(F)(F)F)cn5)C[C@@H]4C)C3)C2)c([B])c1[B]
InChIInChI=1S/C25H23B7F3N5O2/c1-11-7-38(15-6-36-14(5-37-15)25(33,34)35)8-12(2)40(11)22(41)42-13-3-23(4-13)9-39(10-23)24(31,32)16-17(26)19(28)21(30)20(29)18(16)27/h5-6,11-13H,3-4,7-10H2,1-2H3/t11-,12+
InChIKeyRLJDZGCRJYLCIG-TXEJJXNPSA-N
MW558.17 g/mol
LogP-2.89
Rot. Bonds4

About CID 174134904

CID 174134904 (PubChem CID 174134904) has the molecular formula C25H23B7F3N5O2 and a molecular weight of 558.17 g/mol.

Molecular Properties

Compound NameCID 174134904
PubChem CID174134904
Molecular FormulaC25H23B7F3N5O2
Molecular Weight558.17 g/mol
Exact Mass559.25
IUPAC Name—
SMILES[B]c1c([B])c([B])c(C([B])([B])N2CC3(CC(OC(=O)N4[C@H](C)CN(c5cnc(C(F)(F)F)cn5)C[C@@H]4C)C3)C2)c([B])c1[B]
InChIInChI=1S/C25H23B7F3N5O2/c1-11-7-38(15-6-36-14(5-37-15)25(33,34)35)8-12(2)40(11)22(41)42-13-3-23(4-13)9-39(10-23)24(31,32)16-17(26)19(28)21(30)20(29)18(16)27/h5-6,11-13H,3-4,7-10H2,1-2H3/t11-,12+
InChIKeyRLJDZGCRJYLCIG-TXEJJXNPSA-N
XLogP-2.89
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.17
LogP ≤ 5-2.89
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

2-(1-benzylpiperidin-4-yl)ethyl (2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 156442443
2-(1-Benzylpiperidin-4-yl)ethyl 2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 156442458
2-(1-benzylpiperidin-4-yl)ethyl (2R,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 156468264
2-(1-benzylpiperidin-4-yl)ethyl (2R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 156468265
2-(1-Benzylpiperidin-4-yl)ethyl 2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate;ethane
CID 156749541
CID 156749545
CID 156749545
CID 156749551
CID 156749551
(2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 166071517
(2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 166071518
(2S,6R)-N-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide
CID 166071534
[1-[(4-fluorophenyl)methyl]piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 166704472
(1-benzylpiperidin-4-yl) (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 166704503

Frequently Asked Questions

What is the IUPAC name of CID 174134904?
The IUPAC name of CID 174134904 (CID 174134904) is not available.
What is the SMILES notation for CID 174134904?
The canonical SMILES for CID 174134904 is [B]c1c([B])c([B])c(C([B])([B])N2CC3(CC(OC(=O)N4[C@H](C)CN(c5cnc(C(F)(F)F)cn5)C[C@@H]4C)C3)C2)c([B])c1[B].
What is the InChIKey of CID 174134904?
The InChIKey is RLJDZGCRJYLCIG-TXEJJXNPSA-N. The full InChI is InChI=1S/C25H23B7F3N5O2/c1-11-7-38(15-6-36-14(5-37-15)25(33,34)35)8-12(2)40(11)22(41)42-13-3-23(4-13)9-39(10-23)24(31,32)16-17(26)19(28)21(30)20(29)18(16)27/h5-6,11-13H,3-4,7-10H2,1-2H3/t11-,12+.
What are the key properties of CID 174134904?
CID 174134904 has a molecular weight of 558.17 g/mol, XLogP of -2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174134904 is sourced from PubChem (CID 174134904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).