3,4-difluoro-N-[2-[[1-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-5-methylbenzamide

C25H30F2N4O4 — CID 59361576

IUPAC3,4-difluoro-N-[2-[[1-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-5-methylbenzamide
SMILESCOc1ccc(C2(O)CCC(N3CC(NC(=O)CNC(=O)c4cc(C)c(F)c(F)c4)C3)CC2)cn1
InChIInChI=1S/C25H30F2N4O4/c1-15-9-16(10-20(26)23(15)27)24(33)29-12-21(32)30-18-13-31(14-18)19-5-7-25(34,8-6-19)17-3-4-22(35-2)28-11-17/h3-4,9-11,18-19,34H,5-8,12-14H2,1-2H3,(H,29,33)(H,30,32)
InChIKeyQTRYMDUOKLWIIG-UHFFFAOYSA-N
MW488.54 g/mol
LogP2.04
Rot. Bonds7

About 3,4-difluoro-N-[2-[[1-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-5-methylbenzamide

3,4-difluoro-N-[2-[[1-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-5-methylbenzamide (PubChem CID 59361576) has the molecular formula C25H30F2N4O4 and a molecular weight of 488.54 g/mol. Its IUPAC name is 3,4-difluoro-N-[2-[[1-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-5-methylbenzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[2-[[1-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-5-methylbenzamide
PubChem CID59361576
Molecular FormulaC25H30F2N4O4
Molecular Weight488.54 g/mol
Exact Mass488.22
IUPAC Name3,4-difluoro-N-[2-[[1-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-5-methylbenzamide
SMILESCOc1ccc(C2(O)CCC(N3CC(NC(=O)CNC(=O)c4cc(C)c(F)c(F)c4)C3)CC2)cn1
InChIInChI=1S/C25H30F2N4O4/c1-15-9-16(10-20(26)23(15)27)24(33)29-12-21(32)30-18-13-31(14-18)19-5-7-25(34,8-6-19)17-3-4-22(35-2)28-11-17/h3-4,9-11,18-19,34H,5-8,12-14H2,1-2H3,(H,29,33)(H,30,32)
InChIKeyQTRYMDUOKLWIIG-UHFFFAOYSA-N
XLogP2.04
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[2-[[1-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-5-methylbenzamide?
The IUPAC name of 3,4-difluoro-N-[2-[[1-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-5-methylbenzamide (CID 59361576) is 3,4-difluoro-N-[2-[[1-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-5-methylbenzamide.
What is the SMILES notation for 3,4-difluoro-N-[2-[[1-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-5-methylbenzamide?
The canonical SMILES for 3,4-difluoro-N-[2-[[1-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-5-methylbenzamide is COc1ccc(C2(O)CCC(N3CC(NC(=O)CNC(=O)c4cc(C)c(F)c(F)c4)C3)CC2)cn1.
What is the InChIKey of 3,4-difluoro-N-[2-[[1-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-5-methylbenzamide?
The InChIKey is QTRYMDUOKLWIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N4O4/c1-15-9-16(10-20(26)23(15)27)24(33)29-12-21(32)30-18-13-31(14-18)19-5-7-25(34,8-6-19)17-3-4-22(35-2)28-11-17/h3-4,9-11,18-19,34H,5-8,12-14H2,1-2H3,(H,29,33)(H,30,32).
What are the key properties of 3,4-difluoro-N-[2-[[1-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-5-methylbenzamide?
3,4-difluoro-N-[2-[[1-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-5-methylbenzamide has a molecular weight of 488.54 g/mol, XLogP of 2.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[2-[[1-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-5-methylbenzamide is sourced from PubChem (CID 59361576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).