N-[2-[[1-[4-hydroxy-4-(6-propan-2-yloxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C27H33F3N4O4 — CID 46241608

IUPACN-[2-[[1-[4-hydroxy-4-(6-propan-2-yloxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCC(C)Oc1ccc(C2(O)CCC(N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1
InChIInChI=1S/C27H33F3N4O4/c1-17(2)38-24-7-6-20(13-31-24)26(37)10-8-22(9-11-26)34-15-21(16-34)33-23(35)14-32-25(36)18-4-3-5-19(12-18)27(28,29)30/h3-7,12-13,17,21-22,37H,8-11,14-16H2,1-2H3,(H,32,36)(H,33,35)
InChIKeyUJROOJDBGFVVCM-UHFFFAOYSA-N
MW534.58 g/mol
LogP3.25
Rot. Bonds8

About N-[2-[[1-[4-hydroxy-4-(6-propan-2-yloxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[1-[4-hydroxy-4-(6-propan-2-yloxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 46241608) has the molecular formula C27H33F3N4O4 and a molecular weight of 534.58 g/mol. Its IUPAC name is N-[2-[[1-[4-hydroxy-4-(6-propan-2-yloxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[1-[4-hydroxy-4-(6-propan-2-yloxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID46241608
Molecular FormulaC27H33F3N4O4
Molecular Weight534.58 g/mol
Exact Mass534.25
IUPAC NameN-[2-[[1-[4-hydroxy-4-(6-propan-2-yloxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCC(C)Oc1ccc(C2(O)CCC(N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1
InChIInChI=1S/C27H33F3N4O4/c1-17(2)38-24-7-6-20(13-31-24)26(37)10-8-22(9-11-26)34-15-21(16-34)33-23(35)14-32-25(36)18-4-3-5-19(12-18)27(28,29)30/h3-7,12-13,17,21-22,37H,8-11,14-16H2,1-2H3,(H,32,36)(H,33,35)
InChIKeyUJROOJDBGFVVCM-UHFFFAOYSA-N
XLogP3.25
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.58
LogP ≤ 53.25
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-hydroxy-4-(6-propan-2-yloxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[1-[4-hydroxy-4-(6-propan-2-yloxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 46241608) is N-[2-[[1-[4-hydroxy-4-(6-propan-2-yloxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[1-[4-hydroxy-4-(6-propan-2-yloxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[1-[4-hydroxy-4-(6-propan-2-yloxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CC(C)Oc1ccc(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-hydroxy-4-(6-propan-2-yloxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is UJROOJDBGFVVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O4/c1-17(2)38-24-7-6-20(13-31-24)26(37)10-8-22(9-11-26)34-15-21(16-34)33-23(35)14-32-25(36)18-4-3-5-19(12-18)27(28,29)30/h3-7,12-13,17,21-22,37H,8-11,14-16H2,1-2H3,(H,32,36)(H,33,35).
What are the key properties of N-[2-[[1-[4-hydroxy-4-(6-propan-2-yloxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[1-[4-hydroxy-4-(6-propan-2-yloxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 534.58 g/mol, XLogP of 3.25, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[4-hydroxy-4-(6-propan-2-yloxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46241608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).