N-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide

C27H30F3N5O3 — CID 56664979

IUPACN-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide
SMILESCn1nc(NCC(=O)NC2CN(C3CCC(c4ccc5c(c4)OCO5)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C27H30F3N5O3/c1-34-22-8-5-18(27(28,29)30)11-21(22)26(33-34)31-12-25(36)32-19-13-35(14-19)20-6-2-16(3-7-20)17-4-9-23-24(10-17)38-15-37-23/h4-5,8-11,16,19-20H,2-3,6-7,12-15H2,1H3,(H,31,33)(H,32,36)
InChIKeyQPEQRQQPWVTPFP-UHFFFAOYSA-N
MW529.56 g/mol
LogP4.26
Rot. Bonds6

About N-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide

N-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide (PubChem CID 56664979) has the molecular formula C27H30F3N5O3 and a molecular weight of 529.56 g/mol. Its IUPAC name is N-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide.

Molecular Properties

Compound NameN-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide
PubChem CID56664979
Molecular FormulaC27H30F3N5O3
Molecular Weight529.56 g/mol
Exact Mass529.23
IUPAC NameN-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide
SMILESCn1nc(NCC(=O)NC2CN(C3CCC(c4ccc5c(c4)OCO5)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C27H30F3N5O3/c1-34-22-8-5-18(27(28,29)30)11-21(22)26(33-34)31-12-25(36)32-19-13-35(14-19)20-6-2-16(3-7-20)17-4-9-23-24(10-17)38-15-37-23/h4-5,8-11,16,19-20H,2-3,6-7,12-15H2,1H3,(H,31,33)(H,32,36)
InChIKeyQPEQRQQPWVTPFP-UHFFFAOYSA-N
XLogP4.26
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.56
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide?
The IUPAC name of N-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide (CID 56664979) is N-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide.
What is the SMILES notation for N-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide?
The canonical SMILES for N-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide is Cn1nc(NCC(=O)NC2CN(C3CCC(c4ccc5c(c4)OCO5)CC3)C2)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of N-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide?
The InChIKey is QPEQRQQPWVTPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O3/c1-34-22-8-5-18(27(28,29)30)11-21(22)26(33-34)31-12-25(36)32-19-13-35(14-19)20-6-2-16(3-7-20)17-4-9-23-24(10-17)38-15-37-23/h4-5,8-11,16,19-20H,2-3,6-7,12-15H2,1H3,(H,31,33)(H,32,36).
What are the key properties of N-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide?
N-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide has a molecular weight of 529.56 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(1,3-benzodioxol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]acetamide is sourced from PubChem (CID 56664979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).