5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-2-fluorobenzamide

C29H33F4N3O4S — CID 118120580

IUPAC5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-2-fluorobenzamide
SMILESO=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(OCC2CCN(Cc3cc(C(F)(F)F)cc(C4CC4)n3)CC2)cc1F
InChIInChI=1S/C29H33F4N3O4S/c30-25-14-27(23(18-1-2-18)13-24(25)28(37)35-41(38,39)22-5-6-22)40-16-17-7-9-36(10-8-17)15-21-11-20(29(31,32)33)12-26(34-21)19-3-4-19/h11-14,17-19,22H,1-10,15-16H2,(H,35,37)
InChIKeyDQSHMENCHXKIOD-UHFFFAOYSA-N
MW595.66 g/mol
LogP5.51
Rot. Bonds10

About 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-2-fluorobenzamide

5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-2-fluorobenzamide (PubChem CID 118120580) has the molecular formula C29H33F4N3O4S and a molecular weight of 595.66 g/mol. Its IUPAC name is 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-2-fluorobenzamide.

Molecular Properties

Compound Name5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-2-fluorobenzamide
PubChem CID118120580
Molecular FormulaC29H33F4N3O4S
Molecular Weight595.66 g/mol
Exact Mass595.21
IUPAC Name5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-2-fluorobenzamide
SMILESO=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(OCC2CCN(Cc3cc(C(F)(F)F)cc(C4CC4)n3)CC2)cc1F
InChIInChI=1S/C29H33F4N3O4S/c30-25-14-27(23(18-1-2-18)13-24(25)28(37)35-41(38,39)22-5-6-22)40-16-17-7-9-36(10-8-17)15-21-11-20(29(31,32)33)12-26(34-21)19-3-4-19/h11-14,17-19,22H,1-10,15-16H2,(H,35,37)
InChIKeyDQSHMENCHXKIOD-UHFFFAOYSA-N
XLogP5.51
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.66
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-2-fluorobenzamide?
The IUPAC name of 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-2-fluorobenzamide (CID 118120580) is 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-2-fluorobenzamide.
What is the SMILES notation for 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-2-fluorobenzamide?
The canonical SMILES for 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-2-fluorobenzamide is O=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(OCC2CCN(Cc3cc(C(F)(F)F)cc(C4CC4)n3)CC2)cc1F.
What is the InChIKey of 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-2-fluorobenzamide?
The InChIKey is DQSHMENCHXKIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F4N3O4S/c30-25-14-27(23(18-1-2-18)13-24(25)28(37)35-41(38,39)22-5-6-22)40-16-17-7-9-36(10-8-17)15-21-11-20(29(31,32)33)12-26(34-21)19-3-4-19/h11-14,17-19,22H,1-10,15-16H2,(H,35,37).
What are the key properties of 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-2-fluorobenzamide?
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-2-fluorobenzamide has a molecular weight of 595.66 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-2-fluorobenzamide is sourced from PubChem (CID 118120580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).