4-[2-[(2R)-2-(2-methylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide

C32H36F3N5O — CID 175908256

IUPAC4-[2-[(2R)-2-(2-methylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
SMILESCc1ccccc1[C@@H]1CN(c2ccc(C(F)(F)F)nc2)CCN1C1CC2(CCN(c3ccc(C(N)=O)cc3)CC2)C1
InChIInChI=1S/C32H36F3N5O/c1-22-4-2-3-5-27(22)28-21-39(25-10-11-29(37-20-25)32(33,34)35)16-17-40(28)26-18-31(19-26)12-14-38(15-13-31)24-8-6-23(7-9-24)30(36)41/h2-11,20,26,28H,12-19,21H2,1H3,(H2,36,41)/t28-/m0/s1
InChIKeyFIVUAAQZSGFYJJ-NDEPHWFRSA-N
MW563.67 g/mol
LogP5.82
Rot. Bonds5

About 4-[2-[(2R)-2-(2-methylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide

4-[2-[(2R)-2-(2-methylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (PubChem CID 175908256) has the molecular formula C32H36F3N5O and a molecular weight of 563.67 g/mol. Its IUPAC name is 4-[2-[(2R)-2-(2-methylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide.

Molecular Properties

Compound Name4-[2-[(2R)-2-(2-methylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
PubChem CID175908256
Molecular FormulaC32H36F3N5O
Molecular Weight563.67 g/mol
Exact Mass563.29
IUPAC Name4-[2-[(2R)-2-(2-methylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
SMILESCc1ccccc1[C@@H]1CN(c2ccc(C(F)(F)F)nc2)CCN1C1CC2(CCN(c3ccc(C(N)=O)cc3)CC2)C1
InChIInChI=1S/C32H36F3N5O/c1-22-4-2-3-5-27(22)28-21-39(25-10-11-29(37-20-25)32(33,34)35)16-17-40(28)26-18-31(19-26)12-14-38(15-13-31)24-8-6-23(7-9-24)30(36)41/h2-11,20,26,28H,12-19,21H2,1H3,(H2,36,41)/t28-/m0/s1
InChIKeyFIVUAAQZSGFYJJ-NDEPHWFRSA-N
XLogP5.82
TPSA65.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.67
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-2-(2-methylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?
The IUPAC name of 4-[2-[(2R)-2-(2-methylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (CID 175908256) is 4-[2-[(2R)-2-(2-methylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide.
What is the SMILES notation for 4-[2-[(2R)-2-(2-methylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?
The canonical SMILES for 4-[2-[(2R)-2-(2-methylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is Cc1ccccc1[C@@H]1CN(c2ccc(C(F)(F)F)nc2)CCN1C1CC2(CCN(c3ccc(C(N)=O)cc3)CC2)C1.
What is the InChIKey of 4-[2-[(2R)-2-(2-methylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?
The InChIKey is FIVUAAQZSGFYJJ-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H36F3N5O/c1-22-4-2-3-5-27(22)28-21-39(25-10-11-29(37-20-25)32(33,34)35)16-17-40(28)26-18-31(19-26)12-14-38(15-13-31)24-8-6-23(7-9-24)30(36)41/h2-11,20,26,28H,12-19,21H2,1H3,(H2,36,41)/t28-/m0/s1.
What are the key properties of 4-[2-[(2R)-2-(2-methylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?
4-[2-[(2R)-2-(2-methylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide has a molecular weight of 563.67 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R)-2-(2-methylphenyl)-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is sourced from PubChem (CID 175908256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).