N-[2-[[1-[4-[6-(dimethylamino)-3-pyridinyl]-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C26H32F3N5O3 — CID 46240380

IUPACN-[2-[[1-[4-[6-(dimethylamino)-3-pyridinyl]-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCN(C)c1ccc(C2(O)CCC(N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1
InChIInChI=1S/C26H32F3N5O3/c1-33(2)22-7-6-19(13-30-22)25(37)10-8-21(9-11-25)34-15-20(16-34)32-23(35)14-31-24(36)17-4-3-5-18(12-17)26(27,28)29/h3-7,12-13,20-21,37H,8-11,14-16H2,1-2H3,(H,31,36)(H,32,35)
InChIKeyORTDTBDMKNAQPI-UHFFFAOYSA-N
MW519.57 g/mol
LogP2.53
Rot. Bonds7

About N-[2-[[1-[4-[6-(dimethylamino)-3-pyridinyl]-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[1-[4-[6-(dimethylamino)-3-pyridinyl]-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 46240380) has the molecular formula C26H32F3N5O3 and a molecular weight of 519.57 g/mol. Its IUPAC name is N-[2-[[1-[4-[6-(dimethylamino)-3-pyridinyl]-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[1-[4-[6-(dimethylamino)-3-pyridinyl]-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID46240380
Molecular FormulaC26H32F3N5O3
Molecular Weight519.57 g/mol
Exact Mass519.25
IUPAC NameN-[2-[[1-[4-[6-(dimethylamino)-3-pyridinyl]-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCN(C)c1ccc(C2(O)CCC(N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1
InChIInChI=1S/C26H32F3N5O3/c1-33(2)22-7-6-19(13-30-22)25(37)10-8-21(9-11-25)34-15-20(16-34)32-23(35)14-31-24(36)17-4-3-5-18(12-17)26(27,28)29/h3-7,12-13,20-21,37H,8-11,14-16H2,1-2H3,(H,31,36)(H,32,35)
InChIKeyORTDTBDMKNAQPI-UHFFFAOYSA-N
XLogP2.53
TPSA97.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.57
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[4-[6-(dimethylamino)-3-pyridinyl]-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[1-[4-[6-(dimethylamino)-3-pyridinyl]-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 46240380) is N-[2-[[1-[4-[6-(dimethylamino)-3-pyridinyl]-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[1-[4-[6-(dimethylamino)-3-pyridinyl]-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[1-[4-[6-(dimethylamino)-3-pyridinyl]-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CN(C)c1ccc(C2(O)CCC(N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1.
What is the InChIKey of N-[2-[[1-[4-[6-(dimethylamino)-3-pyridinyl]-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is ORTDTBDMKNAQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N5O3/c1-33(2)22-7-6-19(13-30-22)25(37)10-8-21(9-11-25)34-15-20(16-34)32-23(35)14-31-24(36)17-4-3-5-18(12-17)26(27,28)29/h3-7,12-13,20-21,37H,8-11,14-16H2,1-2H3,(H,31,36)(H,32,35).
What are the key properties of N-[2-[[1-[4-[6-(dimethylamino)-3-pyridinyl]-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[1-[4-[6-(dimethylamino)-3-pyridinyl]-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 519.57 g/mol, XLogP of 2.53, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[4-[6-(dimethylamino)-3-pyridinyl]-4-hydroxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46240380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).