(2R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxamide

C26H27F3N4O — CID 42170363

IUPAC(2R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)[C@@H]1CC12CCN(Cc1cn[nH]c1-c1ccccc1)CC2
InChIInChI=1S/C26H27F3N4O/c27-26(28,29)21-8-4-5-18(13-21)15-30-24(34)22-14-25(22)9-11-33(12-10-25)17-20-16-31-32-23(20)19-6-2-1-3-7-19/h1-8,13,16,22H,9-12,14-15,17H2,(H,30,34)(H,31,32)/t22-/m0/s1
InChIKeyDVOJCDQCOPDZJD-QFIPXVFZSA-N
MW468.52 g/mol
LogP5.01
Rot. Bonds6

About (2R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxamide

(2R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 42170363) has the molecular formula C26H27F3N4O and a molecular weight of 468.52 g/mol. Its IUPAC name is (2R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID42170363
Molecular FormulaC26H27F3N4O
Molecular Weight468.52 g/mol
Exact Mass468.21
IUPAC Name(2R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)[C@@H]1CC12CCN(Cc1cn[nH]c1-c1ccccc1)CC2
InChIInChI=1S/C26H27F3N4O/c27-26(28,29)21-8-4-5-18(13-21)15-30-24(34)22-14-25(22)9-11-33(12-10-25)17-20-16-31-32-23(20)19-6-2-1-3-7-19/h1-8,13,16,22H,9-12,14-15,17H2,(H,30,34)(H,31,32)/t22-/m0/s1
InChIKeyDVOJCDQCOPDZJD-QFIPXVFZSA-N
XLogP5.01
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.52
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 118759854
(2S)-N-(2-methoxyphenyl)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 42421030
6-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-N-[[3-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 126467432
1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 46857751
N-benzyl-6-[(2,3,6-trifluorophenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 126462966
N-[(4-fluorophenyl)methyl]-3-[1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]propanamide
CID 42509972
6-[(3-phenoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 126466559
(2R)-N-[(6-methyl-2-pyridinyl)methyl]-6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 42212645
4-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 63125005
3-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 42525374
2-[4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]acetic acid
CID 135113599
N-(3-phenylpropyl)-6-[(2,4,5-trimethylphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 45216913

Frequently Asked Questions

What is the IUPAC name of (2R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 42170363) is (2R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxamide is O=C(NCc1cccc(C(F)(F)F)c1)[C@@H]1CC12CCN(Cc1cn[nH]c1-c1ccccc1)CC2.
What is the InChIKey of (2R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is DVOJCDQCOPDZJD-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H27F3N4O/c27-26(28,29)21-8-4-5-18(13-21)15-30-24(34)22-14-25(22)9-11-33(12-10-25)17-20-16-31-32-23(20)19-6-2-1-3-7-19/h1-8,13,16,22H,9-12,14-15,17H2,(H,30,34)(H,31,32)/t22-/m0/s1.
What are the key properties of (2R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxamide?
(2R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 468.52 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 42170363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).