5-[[butyl-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-chloro-4-fluorobenzamide;hydrochloride

C31H39Cl2FN6O5S — CID 66814616

IUPAC5-[[butyl-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-chloro-4-fluorobenzamide;hydrochloride
SMILESCCCCN(C(=O)Nc1cc(C(N)=O)c(Cl)cc1F)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3C)nc2)CC1.Cl
InChIInChI=1S/C31H38ClFN6O5S.ClH/c1-4-5-12-39(31(41)36-27-16-24(30(34)40)25(32)17-26(27)33)23-10-13-38(14-11-23)19-21-6-9-29(35-18-21)44-28-8-7-22(15-20(28)2)37-45(3,42)43;/h6-9,15-18,23,37H,4-5,10-14,19H2,1-3H3,(H2,34,40)(H,36,41);1H
InChIKeyIBKCRZLNMVXBST-UHFFFAOYSA-N
MW697.66 g/mol
LogP6.17
Rot. Bonds12

About 5-[[butyl-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-chloro-4-fluorobenzamide;hydrochloride

5-[[butyl-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-chloro-4-fluorobenzamide;hydrochloride (PubChem CID 66814616) has the molecular formula C31H39Cl2FN6O5S and a molecular weight of 697.66 g/mol. Its IUPAC name is 5-[[butyl-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-chloro-4-fluorobenzamide;hydrochloride.

Molecular Properties

Compound Name5-[[butyl-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-chloro-4-fluorobenzamide;hydrochloride
PubChem CID66814616
Molecular FormulaC31H39Cl2FN6O5S
Molecular Weight697.66 g/mol
Exact Mass696.21
IUPAC Name5-[[butyl-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-chloro-4-fluorobenzamide;hydrochloride
SMILESCCCCN(C(=O)Nc1cc(C(N)=O)c(Cl)cc1F)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3C)nc2)CC1.Cl
InChIInChI=1S/C31H38ClFN6O5S.ClH/c1-4-5-12-39(31(41)36-27-16-24(30(34)40)25(32)17-26(27)33)23-10-13-38(14-11-23)19-21-6-9-29(35-18-21)44-28-8-7-22(15-20(28)2)37-45(3,42)43;/h6-9,15-18,23,37H,4-5,10-14,19H2,1-3H3,(H2,34,40)(H,36,41);1H
InChIKeyIBKCRZLNMVXBST-UHFFFAOYSA-N
XLogP6.17
TPSA146.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.66
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[butyl-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-chloro-4-fluorobenzamide;hydrochloride?
The IUPAC name of 5-[[butyl-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-chloro-4-fluorobenzamide;hydrochloride (CID 66814616) is 5-[[butyl-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-chloro-4-fluorobenzamide;hydrochloride.
What is the SMILES notation for 5-[[butyl-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-chloro-4-fluorobenzamide;hydrochloride?
The canonical SMILES for 5-[[butyl-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-chloro-4-fluorobenzamide;hydrochloride is CCCCN(C(=O)Nc1cc(C(N)=O)c(Cl)cc1F)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3C)nc2)CC1.Cl.
What is the InChIKey of 5-[[butyl-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-chloro-4-fluorobenzamide;hydrochloride?
The InChIKey is IBKCRZLNMVXBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClFN6O5S.ClH/c1-4-5-12-39(31(41)36-27-16-24(30(34)40)25(32)17-26(27)33)23-10-13-38(14-11-23)19-21-6-9-29(35-18-21)44-28-8-7-22(15-20(28)2)37-45(3,42)43;/h6-9,15-18,23,37H,4-5,10-14,19H2,1-3H3,(H2,34,40)(H,36,41);1H.
What are the key properties of 5-[[butyl-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-chloro-4-fluorobenzamide;hydrochloride?
5-[[butyl-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-chloro-4-fluorobenzamide;hydrochloride has a molecular weight of 697.66 g/mol, XLogP of 6.17, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[butyl-[1-[[6-[4-(methanesulfonamido)-2-methylphenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2-chloro-4-fluorobenzamide;hydrochloride is sourced from PubChem (CID 66814616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).