3-[4-[2-fluoro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indole-2-carboxamide

C27H28F4N4O4 — CID 173470745

IUPAC3-[4-[2-fluoro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indole-2-carboxamide
SMILESCOCCn1c(C(N)=O)c(C(=O)N2CCC(c3cc(CNC(=O)C(F)(F)F)ccc3F)CC2)c2ccccc21
InChIInChI=1S/C27H28F4N4O4/c1-39-13-12-35-21-5-3-2-4-18(21)22(23(35)24(32)36)25(37)34-10-8-17(9-11-34)19-14-16(6-7-20(19)28)15-33-26(38)27(29,30)31/h2-7,14,17H,8-13,15H2,1H3,(H2,32,36)(H,33,38)
InChIKeyRLWCRICZVARTJW-UHFFFAOYSA-N
MW548.54 g/mol
LogP3.72
Rot. Bonds8

About 3-[4-[2-fluoro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indole-2-carboxamide

3-[4-[2-fluoro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indole-2-carboxamide (PubChem CID 173470745) has the molecular formula C27H28F4N4O4 and a molecular weight of 548.54 g/mol. Its IUPAC name is 3-[4-[2-fluoro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indole-2-carboxamide.

Molecular Properties

Compound Name3-[4-[2-fluoro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indole-2-carboxamide
PubChem CID173470745
Molecular FormulaC27H28F4N4O4
Molecular Weight548.54 g/mol
Exact Mass548.20
IUPAC Name3-[4-[2-fluoro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indole-2-carboxamide
SMILESCOCCn1c(C(N)=O)c(C(=O)N2CCC(c3cc(CNC(=O)C(F)(F)F)ccc3F)CC2)c2ccccc21
InChIInChI=1S/C27H28F4N4O4/c1-39-13-12-35-21-5-3-2-4-18(21)22(23(35)24(32)36)25(37)34-10-8-17(9-11-34)19-14-16(6-7-20(19)28)15-33-26(38)27(29,30)31/h2-7,14,17H,8-13,15H2,1H3,(H2,32,36)(H,33,38)
InChIKeyRLWCRICZVARTJW-UHFFFAOYSA-N
XLogP3.72
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.54
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-fluoro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indole-2-carboxamide?
The IUPAC name of 3-[4-[2-fluoro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indole-2-carboxamide (CID 173470745) is 3-[4-[2-fluoro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indole-2-carboxamide.
What is the SMILES notation for 3-[4-[2-fluoro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indole-2-carboxamide?
The canonical SMILES for 3-[4-[2-fluoro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indole-2-carboxamide is COCCn1c(C(N)=O)c(C(=O)N2CCC(c3cc(CNC(=O)C(F)(F)F)ccc3F)CC2)c2ccccc21.
What is the InChIKey of 3-[4-[2-fluoro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indole-2-carboxamide?
The InChIKey is RLWCRICZVARTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N4O4/c1-39-13-12-35-21-5-3-2-4-18(21)22(23(35)24(32)36)25(37)34-10-8-17(9-11-34)19-14-16(6-7-20(19)28)15-33-26(38)27(29,30)31/h2-7,14,17H,8-13,15H2,1H3,(H2,32,36)(H,33,38).
What are the key properties of 3-[4-[2-fluoro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indole-2-carboxamide?
3-[4-[2-fluoro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indole-2-carboxamide has a molecular weight of 548.54 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-fluoro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indole-2-carboxamide is sourced from PubChem (CID 173470745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).