4-[[4-[(3-chloro-5-cyclopropyl-2-pyridinyl)oxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide

C27H31ClFN3O2S — CID 144850388

IUPAC4-[[4-[(3-chloro-5-cyclopropyl-2-pyridinyl)oxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide
SMILESO=C(NSC1CC1)c1cc(C2CC2)c(CN2CCC(Oc3ncc(C4CC4)cc3Cl)CC2)cc1F
InChIInChI=1S/C27H31ClFN3O2S/c28-24-11-18(16-1-2-16)14-30-27(24)34-20-7-9-32(10-8-20)15-19-12-25(29)23(13-22(19)17-3-4-17)26(33)31-35-21-5-6-21/h11-14,16-17,20-21H,1-10,15H2,(H,31,33)
InChIKeyXVYUBYOJJIQENL-UHFFFAOYSA-N
MW516.08 g/mol
LogP6.21
Rot. Bonds9

About 4-[[4-[(3-chloro-5-cyclopropyl-2-pyridinyl)oxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide

4-[[4-[(3-chloro-5-cyclopropyl-2-pyridinyl)oxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide (PubChem CID 144850388) has the molecular formula C27H31ClFN3O2S and a molecular weight of 516.08 g/mol. Its IUPAC name is 4-[[4-[(3-chloro-5-cyclopropyl-2-pyridinyl)oxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide.

Molecular Properties

Compound Name4-[[4-[(3-chloro-5-cyclopropyl-2-pyridinyl)oxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide
PubChem CID144850388
Molecular FormulaC27H31ClFN3O2S
Molecular Weight516.08 g/mol
Exact Mass515.18
IUPAC Name4-[[4-[(3-chloro-5-cyclopropyl-2-pyridinyl)oxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide
SMILESO=C(NSC1CC1)c1cc(C2CC2)c(CN2CCC(Oc3ncc(C4CC4)cc3Cl)CC2)cc1F
InChIInChI=1S/C27H31ClFN3O2S/c28-24-11-18(16-1-2-16)14-30-27(24)34-20-7-9-32(10-8-20)15-19-12-25(29)23(13-22(19)17-3-4-17)26(33)31-35-21-5-6-21/h11-14,16-17,20-21H,1-10,15H2,(H,31,33)
InChIKeyXVYUBYOJJIQENL-UHFFFAOYSA-N
XLogP6.21
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.08
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3-chloro-5-cyclopropyl-2-pyridinyl)oxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide?
The IUPAC name of 4-[[4-[(3-chloro-5-cyclopropyl-2-pyridinyl)oxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide (CID 144850388) is 4-[[4-[(3-chloro-5-cyclopropyl-2-pyridinyl)oxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide.
What is the SMILES notation for 4-[[4-[(3-chloro-5-cyclopropyl-2-pyridinyl)oxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide?
The canonical SMILES for 4-[[4-[(3-chloro-5-cyclopropyl-2-pyridinyl)oxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide is O=C(NSC1CC1)c1cc(C2CC2)c(CN2CCC(Oc3ncc(C4CC4)cc3Cl)CC2)cc1F.
What is the InChIKey of 4-[[4-[(3-chloro-5-cyclopropyl-2-pyridinyl)oxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide?
The InChIKey is XVYUBYOJJIQENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClFN3O2S/c28-24-11-18(16-1-2-16)14-30-27(24)34-20-7-9-32(10-8-20)15-19-12-25(29)23(13-22(19)17-3-4-17)26(33)31-35-21-5-6-21/h11-14,16-17,20-21H,1-10,15H2,(H,31,33).
What are the key properties of 4-[[4-[(3-chloro-5-cyclopropyl-2-pyridinyl)oxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide?
4-[[4-[(3-chloro-5-cyclopropyl-2-pyridinyl)oxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide has a molecular weight of 516.08 g/mol, XLogP of 6.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3-chloro-5-cyclopropyl-2-pyridinyl)oxy]piperidin-1-yl]methyl]-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide is sourced from PubChem (CID 144850388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).