N-[2-[[1-[4-(1H-indol-3-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C27H29F3N4O2 — CID 46946452

IUPACN-[2-[[1-[4-(1H-indol-3-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN(C2CCC(c3c[nH]c4ccccc34)CC2)C1
InChIInChI=1S/C27H29F3N4O2/c28-27(29,30)19-5-3-4-18(12-19)26(36)32-14-25(35)33-20-15-34(16-20)21-10-8-17(9-11-21)23-13-31-24-7-2-1-6-22(23)24/h1-7,12-13,17,20-21,31H,8-11,14-16H2,(H,32,36)(H,33,35)
InChIKeyFJNWTDVVZNEGPW-UHFFFAOYSA-N
MW498.55 g/mol
LogP4.44
Rot. Bonds6

About N-[2-[[1-[4-(1H-indol-3-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[1-[4-(1H-indol-3-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 46946452) has the molecular formula C27H29F3N4O2 and a molecular weight of 498.55 g/mol. Its IUPAC name is N-[2-[[1-[4-(1H-indol-3-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[1-[4-(1H-indol-3-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID46946452
Molecular FormulaC27H29F3N4O2
Molecular Weight498.55 g/mol
Exact Mass498.22
IUPAC NameN-[2-[[1-[4-(1H-indol-3-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN(C2CCC(c3c[nH]c4ccccc34)CC2)C1
InChIInChI=1S/C27H29F3N4O2/c28-27(29,30)19-5-3-4-18(12-19)26(36)32-14-25(35)33-20-15-34(16-20)21-10-8-17(9-11-21)23-13-31-24-7-2-1-6-22(23)24/h1-7,12-13,17,20-21,31H,8-11,14-16H2,(H,32,36)(H,33,35)
InChIKeyFJNWTDVVZNEGPW-UHFFFAOYSA-N
XLogP4.44
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.55
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[4-(1H-indol-3-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[1-[4-(1H-indol-3-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 46946452) is N-[2-[[1-[4-(1H-indol-3-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[1-[4-(1H-indol-3-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[1-[4-(1H-indol-3-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN(C2CCC(c3c[nH]c4ccccc34)CC2)C1.
What is the InChIKey of N-[2-[[1-[4-(1H-indol-3-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is FJNWTDVVZNEGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O2/c28-27(29,30)19-5-3-4-18(12-19)26(36)32-14-25(35)33-20-15-34(16-20)21-10-8-17(9-11-21)23-13-31-24-7-2-1-6-22(23)24/h1-7,12-13,17,20-21,31H,8-11,14-16H2,(H,32,36)(H,33,35).
What are the key properties of N-[2-[[1-[4-(1H-indol-3-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[1-[4-(1H-indol-3-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 498.55 g/mol, XLogP of 4.44, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[4-(1H-indol-3-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46946452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).