N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-(3-pyridin-3-ylpropanoylamino)butanamide

C29H26F6N4O2 — CID 57003829

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-(3-pyridin-3-ylpropanoylamino)butanamide
SMILESCC(c1c[nH]c2ccccc12)C(NC(=O)CCc1cccnc1)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H26F6N4O2/c1-17(23-16-37-24-7-3-2-6-22(23)24)26(39-25(40)9-8-18-5-4-10-36-14-18)27(41)38-15-19-11-20(28(30,31)32)13-21(12-19)29(33,34)35/h2-7,10-14,16-17,26,37H,8-9,15H2,1H3,(H,38,41)(H,39,40)
InChIKeyZDSZUIKQWMKMNT-UHFFFAOYSA-N
MW576.54 g/mol
LogP6.14
Rot. Bonds9

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-(3-pyridin-3-ylpropanoylamino)butanamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-(3-pyridin-3-ylpropanoylamino)butanamide (PubChem CID 57003829) has the molecular formula C29H26F6N4O2 and a molecular weight of 576.54 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-(3-pyridin-3-ylpropanoylamino)butanamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-(3-pyridin-3-ylpropanoylamino)butanamide
PubChem CID57003829
Molecular FormulaC29H26F6N4O2
Molecular Weight576.54 g/mol
Exact Mass576.20
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-(3-pyridin-3-ylpropanoylamino)butanamide
SMILESCC(c1c[nH]c2ccccc12)C(NC(=O)CCc1cccnc1)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H26F6N4O2/c1-17(23-16-37-24-7-3-2-6-22(23)24)26(39-25(40)9-8-18-5-4-10-36-14-18)27(41)38-15-19-11-20(28(30,31)32)13-21(12-19)29(33,34)35/h2-7,10-14,16-17,26,37H,8-9,15H2,1H3,(H,38,41)(H,39,40)
InChIKeyZDSZUIKQWMKMNT-UHFFFAOYSA-N
XLogP6.14
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.54
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-(3-pyridin-3-ylpropanoylamino)butanamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-[[2-(4-piperidin-1-ylpiperidin-1-yl)acetyl]amino]butanamide
CID 57173082
3-(1H-indol-3-yl)-N-(pyridin-3-ylmethyl)propanamide
CID 4806902
3-(1H-indol-3-yl)-3-(3-methylphenyl)-N-(pyridin-3-ylmethyl)propanamide
CID 5226219
N-[(2S)-5-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-indol-3-yl)-3-oxopentan-2-yl]-4-(dimethylamino)butanamide
CID 10347274
N-(1-amino-4-methylpentan-2-yl)-3-pyridin-3-ylpropanamide
CID 81486896
(2S)-2-amino-3-(1H-indol-3-yl)-N-(2-pyridin-3-ylethyl)propanamide
CID 22689997
(2R)-3-methyl-2-[(2-phenylacetyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 51968871
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-(phenylcarbamoylamino)propanamide
CID 19003159
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
CID 153344454
N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 34360937
(3S)-N-benzyl-3-(1H-indol-3-yl)-3-[3-(trifluoromethyl)phenyl]propanamide
CID 93299390
N-[(2-methyl-4-pyridinyl)methyl]-3-pyridin-3-ylpropanamide
CID 131936779

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-(3-pyridin-3-ylpropanoylamino)butanamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-(3-pyridin-3-ylpropanoylamino)butanamide (CID 57003829) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-(3-pyridin-3-ylpropanoylamino)butanamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-(3-pyridin-3-ylpropanoylamino)butanamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-(3-pyridin-3-ylpropanoylamino)butanamide is CC(c1c[nH]c2ccccc12)C(NC(=O)CCc1cccnc1)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-(3-pyridin-3-ylpropanoylamino)butanamide?
The InChIKey is ZDSZUIKQWMKMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F6N4O2/c1-17(23-16-37-24-7-3-2-6-22(23)24)26(39-25(40)9-8-18-5-4-10-36-14-18)27(41)38-15-19-11-20(28(30,31)32)13-21(12-19)29(33,34)35/h2-7,10-14,16-17,26,37H,8-9,15H2,1H3,(H,38,41)(H,39,40).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-(3-pyridin-3-ylpropanoylamino)butanamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-(3-pyridin-3-ylpropanoylamino)butanamide has a molecular weight of 576.54 g/mol, XLogP of 6.14, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(1H-indol-3-yl)-2-(3-pyridin-3-ylpropanoylamino)butanamide is sourced from PubChem (CID 57003829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).