2-chloro-N-[6-[9-[(1-methylpyrrol-2-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide

C33H36ClF3N4O2 — CID 46935389

IUPAC2-chloro-N-[6-[9-[(1-methylpyrrol-2-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide
SMILESCn1cccc1CN1CCC2(CC1)CCN(C(=O)c1ccc3c(c1)C(NC(=O)c1cc(C(F)(F)F)ccc1Cl)CC3)CC2
InChIInChI=1S/C33H36ClF3N4O2/c1-39-14-2-3-25(39)21-40-15-10-32(11-16-40)12-17-41(18-13-32)31(43)23-5-4-22-6-9-29(26(22)19-23)38-30(42)27-20-24(33(35,36)37)7-8-28(27)34/h2-5,7-8,14,19-20,29H,6,9-13,15-18,21H2,1H3,(H,38,42)
InChIKeyJNTKWQBYEZLIDP-UHFFFAOYSA-N
MW613.12 g/mol
LogP6.63
Rot. Bonds5

About 2-chloro-N-[6-[9-[(1-methylpyrrol-2-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide

2-chloro-N-[6-[9-[(1-methylpyrrol-2-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide (PubChem CID 46935389) has the molecular formula C33H36ClF3N4O2 and a molecular weight of 613.12 g/mol. Its IUPAC name is 2-chloro-N-[6-[9-[(1-methylpyrrol-2-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[6-[9-[(1-methylpyrrol-2-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide
PubChem CID46935389
Molecular FormulaC33H36ClF3N4O2
Molecular Weight613.12 g/mol
Exact Mass612.25
IUPAC Name2-chloro-N-[6-[9-[(1-methylpyrrol-2-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide
SMILESCn1cccc1CN1CCC2(CC1)CCN(C(=O)c1ccc3c(c1)C(NC(=O)c1cc(C(F)(F)F)ccc1Cl)CC3)CC2
InChIInChI=1S/C33H36ClF3N4O2/c1-39-14-2-3-25(39)21-40-15-10-32(11-16-40)12-17-41(18-13-32)31(43)23-5-4-22-6-9-29(26(22)19-23)38-30(42)27-20-24(33(35,36)37)7-8-28(27)34/h2-5,7-8,14,19-20,29H,6,9-13,15-18,21H2,1H3,(H,38,42)
InChIKeyJNTKWQBYEZLIDP-UHFFFAOYSA-N
XLogP6.63
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.12
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-chloro-N-[6-[9-[(1-methylpyrrol-2-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[6-[9-[(1-methylpyrrol-2-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[6-[9-[(1-methylpyrrol-2-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide (CID 46935389) is 2-chloro-N-[6-[9-[(1-methylpyrrol-2-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[6-[9-[(1-methylpyrrol-2-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[6-[9-[(1-methylpyrrol-2-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide is Cn1cccc1CN1CCC2(CC1)CCN(C(=O)c1ccc3c(c1)C(NC(=O)c1cc(C(F)(F)F)ccc1Cl)CC3)CC2.
What is the InChIKey of 2-chloro-N-[6-[9-[(1-methylpyrrol-2-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide?
The InChIKey is JNTKWQBYEZLIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClF3N4O2/c1-39-14-2-3-25(39)21-40-15-10-32(11-16-40)12-17-41(18-13-32)31(43)23-5-4-22-6-9-29(26(22)19-23)38-30(42)27-20-24(33(35,36)37)7-8-28(27)34/h2-5,7-8,14,19-20,29H,6,9-13,15-18,21H2,1H3,(H,38,42).
What are the key properties of 2-chloro-N-[6-[9-[(1-methylpyrrol-2-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide?
2-chloro-N-[6-[9-[(1-methylpyrrol-2-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 613.12 g/mol, XLogP of 6.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[6-[9-[(1-methylpyrrol-2-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 46935389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).