(3R)-N-benzyl-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanamide

C33H28ClF3N2O2 — CID 98443688

IUPAC(3R)-N-benzyl-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanamide
SMILESCOc1ccc(Cn2cc([C@H](CC(=O)NCc3ccccc3)c3ccc(Cl)c(C(F)(F)F)c3)c3ccccc32)cc1
InChIInChI=1S/C33H28ClF3N2O2/c1-41-25-14-11-23(12-15-25)20-39-21-28(26-9-5-6-10-31(26)39)27(18-32(40)38-19-22-7-3-2-4-8-22)24-13-16-30(34)29(17-24)33(35,36)37/h2-17,21,27H,18-20H2,1H3,(H,38,40)/t27-/m1/s1
InChIKeyCTTXYMKBMNYEHF-HHHXNRCGSA-N
MW577.05 g/mol
LogP8.21
Rot. Bonds9

About (3R)-N-benzyl-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanamide

(3R)-N-benzyl-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanamide (PubChem CID 98443688) has the molecular formula C33H28ClF3N2O2 and a molecular weight of 577.05 g/mol. Its IUPAC name is (3R)-N-benzyl-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanamide.

Molecular Properties

Compound Name(3R)-N-benzyl-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanamide
PubChem CID98443688
Molecular FormulaC33H28ClF3N2O2
Molecular Weight577.05 g/mol
Exact Mass576.18
IUPAC Name(3R)-N-benzyl-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanamide
SMILESCOc1ccc(Cn2cc([C@H](CC(=O)NCc3ccccc3)c3ccc(Cl)c(C(F)(F)F)c3)c3ccccc32)cc1
InChIInChI=1S/C33H28ClF3N2O2/c1-41-25-14-11-23(12-15-25)20-39-21-28(26-9-5-6-10-31(26)39)27(18-32(40)38-19-22-7-3-2-4-8-22)24-13-16-30(34)29(17-24)33(35,36)37/h2-17,21,27H,18-20H2,1H3,(H,38,40)/t27-/m1/s1
InChIKeyCTTXYMKBMNYEHF-HHHXNRCGSA-N
XLogP8.21
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.05
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-benzyl-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanamide?
The IUPAC name of (3R)-N-benzyl-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanamide (CID 98443688) is (3R)-N-benzyl-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanamide.
What is the SMILES notation for (3R)-N-benzyl-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanamide?
The canonical SMILES for (3R)-N-benzyl-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanamide is COc1ccc(Cn2cc([C@H](CC(=O)NCc3ccccc3)c3ccc(Cl)c(C(F)(F)F)c3)c3ccccc32)cc1.
What is the InChIKey of (3R)-N-benzyl-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanamide?
The InChIKey is CTTXYMKBMNYEHF-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H28ClF3N2O2/c1-41-25-14-11-23(12-15-25)20-39-21-28(26-9-5-6-10-31(26)39)27(18-32(40)38-19-22-7-3-2-4-8-22)24-13-16-30(34)29(17-24)33(35,36)37/h2-17,21,27H,18-20H2,1H3,(H,38,40)/t27-/m1/s1.
What are the key properties of (3R)-N-benzyl-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanamide?
(3R)-N-benzyl-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanamide has a molecular weight of 577.05 g/mol, XLogP of 8.21, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-benzyl-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]propanamide is sourced from PubChem (CID 98443688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).