CID 174134823

C25H24B7F3N6O — CID 174134823

IUPAC—
SMILES[B]c1c([B])c([B])c(C([B])([B])N2CC3(CC(NC(=O)N4[C@H](C)CN(c5ncc(C(F)(F)F)cn5)C[C@@H]4C)C3)C2)c([B])c1[B]
InChIInChI=1S/C25H24B7F3N6O/c1-11-7-39(21-36-5-13(6-37-21)25(33,34)35)8-12(2)41(11)22(42)38-14-3-23(4-14)9-40(10-23)24(31,32)15-16(26)18(28)20(30)19(29)17(15)27/h5-6,11-12,14H,3-4,7-10H2,1-2H3,(H,38,42)/t11-,12+
InChIKeyVVNHAYBKEXWWRQ-TXEJJXNPSA-N
MW557.19 g/mol
LogP-3.32
Rot. Bonds4

About CID 174134823

CID 174134823 (PubChem CID 174134823) has the molecular formula C25H24B7F3N6O and a molecular weight of 557.19 g/mol.

Molecular Properties

Compound NameCID 174134823
PubChem CID174134823
Molecular FormulaC25H24B7F3N6O
Molecular Weight557.19 g/mol
Exact Mass558.26
IUPAC Name—
SMILES[B]c1c([B])c([B])c(C([B])([B])N2CC3(CC(NC(=O)N4[C@H](C)CN(c5ncc(C(F)(F)F)cn5)C[C@@H]4C)C3)C2)c([B])c1[B]
InChIInChI=1S/C25H24B7F3N6O/c1-11-7-39(21-36-5-13(6-37-21)25(33,34)35)8-12(2)41(11)22(42)38-14-3-23(4-14)9-40(10-23)24(31,32)15-16(26)18(28)20(30)19(29)17(15)27/h5-6,11-12,14H,3-4,7-10H2,1-2H3,(H,38,42)/t11-,12+
InChIKeyVVNHAYBKEXWWRQ-TXEJJXNPSA-N
XLogP-3.32
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.19
LogP ≤ 5-3.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 174134904
CID 174134904
(2R,6R)-N-[1-(2,2-dimethylpropyl)piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
CID 166704686
(2S,6R)-N-[1-[(1,3-dimethylimidazol-1-ium-4-yl)methyl]piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
CID 170258555
(2R,6S)-N-[1-[[4-(dimethylcarbamoyl)phenyl]methyl]piperidin-4-yl]-2,6-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
CID 170258631
(2R,5S)-N-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
CID 166071529
(2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 174238746
(2-benzyl-2-azaspiro[3.3]heptan-6-yl) 2-(hydroxymethyl)-6-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 170258242
CID 174041923
CID 174041923
(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethoxy)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 170155745
tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442296
(2R,6R)-4-(5-fluoropyrimidin-2-yl)-2,6-dimethylpiperazine-1-carboxylic acid
CID 170154976
(2R,6R)-N-(1-benzylpiperidin-4-yl)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide
CID 166704368

Frequently Asked Questions

What is the IUPAC name of CID 174134823?
The IUPAC name of CID 174134823 (CID 174134823) is not available.
What is the SMILES notation for CID 174134823?
The canonical SMILES for CID 174134823 is [B]c1c([B])c([B])c(C([B])([B])N2CC3(CC(NC(=O)N4[C@H](C)CN(c5ncc(C(F)(F)F)cn5)C[C@@H]4C)C3)C2)c([B])c1[B].
What is the InChIKey of CID 174134823?
The InChIKey is VVNHAYBKEXWWRQ-TXEJJXNPSA-N. The full InChI is InChI=1S/C25H24B7F3N6O/c1-11-7-39(21-36-5-13(6-37-21)25(33,34)35)8-12(2)41(11)22(42)38-14-3-23(4-14)9-40(10-23)24(31,32)15-16(26)18(28)20(30)19(29)17(15)27/h5-6,11-12,14H,3-4,7-10H2,1-2H3,(H,38,42)/t11-,12+.
What are the key properties of CID 174134823?
CID 174134823 has a molecular weight of 557.19 g/mol, XLogP of -3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174134823 is sourced from PubChem (CID 174134823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).