4-chloro-N-[(1S)-1-[4-[3-(difluoromethyl)-2-methoxy-4-pyridinyl]cyclohexyl]-2-methoxyethyl]benzamide

C23H27ClF2N2O3 — CID 164610055

IUPAC4-chloro-N-[(1S)-1-[4-[3-(difluoromethyl)-2-methoxy-4-pyridinyl]cyclohexyl]-2-methoxyethyl]benzamide
SMILESCOC[C@@H](NC(=O)c1ccc(Cl)cc1)C1CCC(c2ccnc(OC)c2C(F)F)CC1
InChIInChI=1S/C23H27ClF2N2O3/c1-30-13-19(28-22(29)16-7-9-17(24)10-8-16)15-5-3-14(4-6-15)18-11-12-27-23(31-2)20(18)21(25)26/h7-12,14-15,19,21H,3-6,13H2,1-2H3,(H,28,29)/t14?,15?,19-/m1/s1
InChIKeyDWNPXNAHHXBEHF-JFIBYHEFSA-N
MW452.93 g/mol
LogP5.40
Rot. Bonds8

About 4-chloro-N-[(1S)-1-[4-[3-(difluoromethyl)-2-methoxy-4-pyridinyl]cyclohexyl]-2-methoxyethyl]benzamide

4-chloro-N-[(1S)-1-[4-[3-(difluoromethyl)-2-methoxy-4-pyridinyl]cyclohexyl]-2-methoxyethyl]benzamide (PubChem CID 164610055) has the molecular formula C23H27ClF2N2O3 and a molecular weight of 452.93 g/mol. Its IUPAC name is 4-chloro-N-[(1S)-1-[4-[3-(difluoromethyl)-2-methoxy-4-pyridinyl]cyclohexyl]-2-methoxyethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(1S)-1-[4-[3-(difluoromethyl)-2-methoxy-4-pyridinyl]cyclohexyl]-2-methoxyethyl]benzamide
PubChem CID164610055
Molecular FormulaC23H27ClF2N2O3
Molecular Weight452.93 g/mol
Exact Mass452.17
IUPAC Name4-chloro-N-[(1S)-1-[4-[3-(difluoromethyl)-2-methoxy-4-pyridinyl]cyclohexyl]-2-methoxyethyl]benzamide
SMILESCOC[C@@H](NC(=O)c1ccc(Cl)cc1)C1CCC(c2ccnc(OC)c2C(F)F)CC1
InChIInChI=1S/C23H27ClF2N2O3/c1-30-13-19(28-22(29)16-7-9-17(24)10-8-16)15-5-3-14(4-6-15)18-11-12-27-23(31-2)20(18)21(25)26/h7-12,14-15,19,21H,3-6,13H2,1-2H3,(H,28,29)/t14?,15?,19-/m1/s1
InChIKeyDWNPXNAHHXBEHF-JFIBYHEFSA-N
XLogP5.40
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.93
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1S)-1-[4-[3-(difluoromethyl)-2-methoxy-4-pyridinyl]cyclohexyl]-2-methoxyethyl]benzamide?
The IUPAC name of 4-chloro-N-[(1S)-1-[4-[3-(difluoromethyl)-2-methoxy-4-pyridinyl]cyclohexyl]-2-methoxyethyl]benzamide (CID 164610055) is 4-chloro-N-[(1S)-1-[4-[3-(difluoromethyl)-2-methoxy-4-pyridinyl]cyclohexyl]-2-methoxyethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[(1S)-1-[4-[3-(difluoromethyl)-2-methoxy-4-pyridinyl]cyclohexyl]-2-methoxyethyl]benzamide?
The canonical SMILES for 4-chloro-N-[(1S)-1-[4-[3-(difluoromethyl)-2-methoxy-4-pyridinyl]cyclohexyl]-2-methoxyethyl]benzamide is COC[C@@H](NC(=O)c1ccc(Cl)cc1)C1CCC(c2ccnc(OC)c2C(F)F)CC1.
What is the InChIKey of 4-chloro-N-[(1S)-1-[4-[3-(difluoromethyl)-2-methoxy-4-pyridinyl]cyclohexyl]-2-methoxyethyl]benzamide?
The InChIKey is DWNPXNAHHXBEHF-JFIBYHEFSA-N. The full InChI is InChI=1S/C23H27ClF2N2O3/c1-30-13-19(28-22(29)16-7-9-17(24)10-8-16)15-5-3-14(4-6-15)18-11-12-27-23(31-2)20(18)21(25)26/h7-12,14-15,19,21H,3-6,13H2,1-2H3,(H,28,29)/t14?,15?,19-/m1/s1.
What are the key properties of 4-chloro-N-[(1S)-1-[4-[3-(difluoromethyl)-2-methoxy-4-pyridinyl]cyclohexyl]-2-methoxyethyl]benzamide?
4-chloro-N-[(1S)-1-[4-[3-(difluoromethyl)-2-methoxy-4-pyridinyl]cyclohexyl]-2-methoxyethyl]benzamide has a molecular weight of 452.93 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1S)-1-[4-[3-(difluoromethyl)-2-methoxy-4-pyridinyl]cyclohexyl]-2-methoxyethyl]benzamide is sourced from PubChem (CID 164610055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).