N-[[5-[2-[2-(4-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

C29H23ClF5N3O2 — CID 160625353

IUPACN-[[5-[2-[2-(4-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCn1c(-c2ccc(Cl)cc2)cc2cc(CC(=O)c3cc(CNC(=O)C4(C(F)(F)F)CC4)cnc3C(F)F)ccc21
InChIInChI=1S/C29H23ClF5N3O2/c1-38-22-7-2-16(10-19(22)13-23(38)18-3-5-20(30)6-4-18)12-24(39)21-11-17(14-36-25(21)26(31)32)15-37-27(40)28(8-9-28)29(33,34)35/h2-7,10-11,13-14,26H,8-9,12,15H2,1H3,(H,37,40)
InChIKeyRHFOBEFKBCXITL-UHFFFAOYSA-N
MW575.97 g/mol
LogP7.22
Rot. Bonds8

About N-[[5-[2-[2-(4-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

N-[[5-[2-[2-(4-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 160625353) has the molecular formula C29H23ClF5N3O2 and a molecular weight of 575.97 g/mol. Its IUPAC name is N-[[5-[2-[2-(4-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[[5-[2-[2-(4-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
PubChem CID160625353
Molecular FormulaC29H23ClF5N3O2
Molecular Weight575.97 g/mol
Exact Mass575.14
IUPAC NameN-[[5-[2-[2-(4-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCn1c(-c2ccc(Cl)cc2)cc2cc(CC(=O)c3cc(CNC(=O)C4(C(F)(F)F)CC4)cnc3C(F)F)ccc21
InChIInChI=1S/C29H23ClF5N3O2/c1-38-22-7-2-16(10-19(22)13-23(38)18-3-5-20(30)6-4-18)12-24(39)21-11-17(14-36-25(21)26(31)32)15-37-27(40)28(8-9-28)29(33,34)35/h2-7,10-11,13-14,26H,8-9,12,15H2,1H3,(H,37,40)
InChIKeyRHFOBEFKBCXITL-UHFFFAOYSA-N
XLogP7.22
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.97
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 10050372
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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[2-(4-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[[5-[2-[2-(4-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (CID 160625353) is N-[[5-[2-[2-(4-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[[5-[2-[2-(4-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[[5-[2-[2-(4-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is Cn1c(-c2ccc(Cl)cc2)cc2cc(CC(=O)c3cc(CNC(=O)C4(C(F)(F)F)CC4)cnc3C(F)F)ccc21.
What is the InChIKey of N-[[5-[2-[2-(4-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The InChIKey is RHFOBEFKBCXITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClF5N3O2/c1-38-22-7-2-16(10-19(22)13-23(38)18-3-5-20(30)6-4-18)12-24(39)21-11-17(14-36-25(21)26(31)32)15-37-27(40)28(8-9-28)29(33,34)35/h2-7,10-11,13-14,26H,8-9,12,15H2,1H3,(H,37,40).
What are the key properties of N-[[5-[2-[2-(4-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
N-[[5-[2-[2-(4-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 575.97 g/mol, XLogP of 7.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-[2-(4-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 160625353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).