(3R)-3-(1-benzylindol-3-yl)-N-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide

C31H26F3N3O — CID 98926939

IUPAC(3R)-3-(1-benzylindol-3-yl)-N-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESO=C(C[C@H](c1ccc(C(F)(F)F)cc1)c1cn(Cc2ccccc2)c2ccccc12)NCc1ccncc1
InChIInChI=1S/C31H26F3N3O/c32-31(33,34)25-12-10-24(11-13-25)27(18-30(38)36-19-22-14-16-35-17-15-22)28-21-37(20-23-6-2-1-3-7-23)29-9-5-4-8-26(28)29/h1-17,21,27H,18-20H2,(H,36,38)/t27-/m1/s1
InChIKeyIYLQHXRESSIWNS-HHHXNRCGSA-N
MW513.56 g/mol
LogP6.94
Rot. Bonds8

About (3R)-3-(1-benzylindol-3-yl)-N-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide

(3R)-3-(1-benzylindol-3-yl)-N-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 98926939) has the molecular formula C31H26F3N3O and a molecular weight of 513.56 g/mol. Its IUPAC name is (3R)-3-(1-benzylindol-3-yl)-N-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(3R)-3-(1-benzylindol-3-yl)-N-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID98926939
Molecular FormulaC31H26F3N3O
Molecular Weight513.56 g/mol
Exact Mass513.20
IUPAC Name(3R)-3-(1-benzylindol-3-yl)-N-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESO=C(C[C@H](c1ccc(C(F)(F)F)cc1)c1cn(Cc2ccccc2)c2ccccc12)NCc1ccncc1
InChIInChI=1S/C31H26F3N3O/c32-31(33,34)25-12-10-24(11-13-25)27(18-30(38)36-19-22-14-16-35-17-15-22)28-21-37(20-23-6-2-1-3-7-23)29-9-5-4-8-26(28)29/h1-17,21,27H,18-20H2,(H,36,38)/t27-/m1/s1
InChIKeyIYLQHXRESSIWNS-HHHXNRCGSA-N
XLogP6.94
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.56
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(1-benzylindol-3-yl)-N-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide
CID 98926938
(3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide
CID 98443722
(3R)-3-(1-benzylindol-3-yl)-3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)propanamide
CID 98926923
3-(1-benzylindol-3-yl)-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]propanamide
CID 90488642
(3S)-3-(1-benzylindol-3-yl)-3-(4-ethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide
CID 98524903
3-(1-benzylindol-3-yl)-N-(2-pyridin-2-ylethyl)-3-[4-(trifluoromethyl)phenyl]propanamide
CID 90488623
(3S)-3-(1-benzylindol-3-yl)-N-(2-methoxyethyl)-3-[4-(trifluoromethyl)phenyl]propanamide
CID 98670351
(3R)-3-(1-benzylindol-3-yl)-3-(3,5-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)propanamide
CID 93110594
(3S)-3-(3-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)propanamide
CID 92950106
3-(3-chlorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)propanamide
CID 3481488
3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)-3-thiophen-2-ylpropanamide
CID 4259550
(3S)-3-(2-fluorophenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(pyridin-4-ylmethyl)propanamide
CID 98773661

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1-benzylindol-3-yl)-N-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (3R)-3-(1-benzylindol-3-yl)-N-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide (CID 98926939) is (3R)-3-(1-benzylindol-3-yl)-N-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (3R)-3-(1-benzylindol-3-yl)-N-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (3R)-3-(1-benzylindol-3-yl)-N-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide is O=C(C[C@H](c1ccc(C(F)(F)F)cc1)c1cn(Cc2ccccc2)c2ccccc12)NCc1ccncc1.
What is the InChIKey of (3R)-3-(1-benzylindol-3-yl)-N-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is IYLQHXRESSIWNS-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H26F3N3O/c32-31(33,34)25-12-10-24(11-13-25)27(18-30(38)36-19-22-14-16-35-17-15-22)28-21-37(20-23-6-2-1-3-7-23)29-9-5-4-8-26(28)29/h1-17,21,27H,18-20H2,(H,36,38)/t27-/m1/s1.
What are the key properties of (3R)-3-(1-benzylindol-3-yl)-N-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide?
(3R)-3-(1-benzylindol-3-yl)-N-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 513.56 g/mol, XLogP of 6.94, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1-benzylindol-3-yl)-N-(pyridin-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 98926939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).