5-[1-[1-[[4-(4-carbamoyl-2-methoxyphenoxy)phenyl]methyl]piperidin-4-yl]butylcarbamoylamino]-2,4-difluorobenzamide

C32H37F2N5O5 — CID 142688529

IUPAC5-[1-[1-[[4-(4-carbamoyl-2-methoxyphenoxy)phenyl]methyl]piperidin-4-yl]butylcarbamoylamino]-2,4-difluorobenzamide
SMILESCCCC(NC(=O)Nc1cc(C(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(C(N)=O)cc3OC)cc2)CC1
InChIInChI=1S/C32H37F2N5O5/c1-3-4-26(37-32(42)38-27-16-23(31(36)41)24(33)17-25(27)34)20-11-13-39(14-12-20)18-19-5-8-22(9-6-19)44-28-10-7-21(30(35)40)15-29(28)43-2/h5-10,15-17,20,26H,3-4,11-14,18H2,1-2H3,(H2,35,40)(H2,36,41)(H2,37,38,42)
InChIKeyOHOLZFTZNIZEJP-UHFFFAOYSA-N
MW609.67 g/mol
LogP5.17
Rot. Bonds12

About 5-[1-[1-[[4-(4-carbamoyl-2-methoxyphenoxy)phenyl]methyl]piperidin-4-yl]butylcarbamoylamino]-2,4-difluorobenzamide

5-[1-[1-[[4-(4-carbamoyl-2-methoxyphenoxy)phenyl]methyl]piperidin-4-yl]butylcarbamoylamino]-2,4-difluorobenzamide (PubChem CID 142688529) has the molecular formula C32H37F2N5O5 and a molecular weight of 609.67 g/mol. Its IUPAC name is 5-[1-[1-[[4-(4-carbamoyl-2-methoxyphenoxy)phenyl]methyl]piperidin-4-yl]butylcarbamoylamino]-2,4-difluorobenzamide.

Molecular Properties

Compound Name5-[1-[1-[[4-(4-carbamoyl-2-methoxyphenoxy)phenyl]methyl]piperidin-4-yl]butylcarbamoylamino]-2,4-difluorobenzamide
PubChem CID142688529
Molecular FormulaC32H37F2N5O5
Molecular Weight609.67 g/mol
Exact Mass609.28
IUPAC Name5-[1-[1-[[4-(4-carbamoyl-2-methoxyphenoxy)phenyl]methyl]piperidin-4-yl]butylcarbamoylamino]-2,4-difluorobenzamide
SMILESCCCC(NC(=O)Nc1cc(C(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(C(N)=O)cc3OC)cc2)CC1
InChIInChI=1S/C32H37F2N5O5/c1-3-4-26(37-32(42)38-27-16-23(31(36)41)24(33)17-25(27)34)20-11-13-39(14-12-20)18-19-5-8-22(9-6-19)44-28-10-7-21(30(35)40)15-29(28)43-2/h5-10,15-17,20,26H,3-4,11-14,18H2,1-2H3,(H2,35,40)(H2,36,41)(H2,37,38,42)
InChIKeyOHOLZFTZNIZEJP-UHFFFAOYSA-N
XLogP5.17
TPSA149.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.67
LogP ≤ 55.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenoxy]-3-methoxybenzoate;hydrochloride
CID 66813966
5-[[butyl-[1-[[4-(4-carbamoylphenoxy)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide
CID 66813980
5-[1-[1-[[6-(2,6-dimethyl-4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]pentylcarbamoylamino]-2,4-difluorobenzamide;hydrochloride
CID 142688534
5-[[2-butyl-1-[[4-[2-methoxy-4-(2-methoxyethylcarbamoyl)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluorobenzamide
CID 142688822
4-chloro-5-[1-[1-[[6-(2,6-dimethyl-4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]pentylcarbamoylamino]-2-fluorobenzamide
CID 142688649
5-[[butyl-[1-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide
CID 11592528
4-chloro-5-[1-[1-[[6-(2,6-dimethyl-4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]pentylcarbamoylamino]-2-fluorobenzamide;hydrochloride
CID 142688648
4-[[5-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid;hydrochloride
CID 66814180
5-[[2-butyl-1-[[4-[4-(methanesulfonamido)-2-methoxyphenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]-2,4-difluorobenzamide;hydrochloride
CID 142688770
5-[[butyl-[1-[[4-[2-chloro-4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;hydrochloride
CID 66814392
2,4-difluoro-5-[[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-propylcarbamoyl]amino]benzamide
CID 66814177
3,4-bis[4-(pyrrolidin-1-ylmethyl)phenoxy]benzamide
CID 169179173

Frequently Asked Questions

What is the IUPAC name of 5-[1-[1-[[4-(4-carbamoyl-2-methoxyphenoxy)phenyl]methyl]piperidin-4-yl]butylcarbamoylamino]-2,4-difluorobenzamide?
The IUPAC name of 5-[1-[1-[[4-(4-carbamoyl-2-methoxyphenoxy)phenyl]methyl]piperidin-4-yl]butylcarbamoylamino]-2,4-difluorobenzamide (CID 142688529) is 5-[1-[1-[[4-(4-carbamoyl-2-methoxyphenoxy)phenyl]methyl]piperidin-4-yl]butylcarbamoylamino]-2,4-difluorobenzamide.
What is the SMILES notation for 5-[1-[1-[[4-(4-carbamoyl-2-methoxyphenoxy)phenyl]methyl]piperidin-4-yl]butylcarbamoylamino]-2,4-difluorobenzamide?
The canonical SMILES for 5-[1-[1-[[4-(4-carbamoyl-2-methoxyphenoxy)phenyl]methyl]piperidin-4-yl]butylcarbamoylamino]-2,4-difluorobenzamide is CCCC(NC(=O)Nc1cc(C(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(C(N)=O)cc3OC)cc2)CC1.
What is the InChIKey of 5-[1-[1-[[4-(4-carbamoyl-2-methoxyphenoxy)phenyl]methyl]piperidin-4-yl]butylcarbamoylamino]-2,4-difluorobenzamide?
The InChIKey is OHOLZFTZNIZEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F2N5O5/c1-3-4-26(37-32(42)38-27-16-23(31(36)41)24(33)17-25(27)34)20-11-13-39(14-12-20)18-19-5-8-22(9-6-19)44-28-10-7-21(30(35)40)15-29(28)43-2/h5-10,15-17,20,26H,3-4,11-14,18H2,1-2H3,(H2,35,40)(H2,36,41)(H2,37,38,42).
What are the key properties of 5-[1-[1-[[4-(4-carbamoyl-2-methoxyphenoxy)phenyl]methyl]piperidin-4-yl]butylcarbamoylamino]-2,4-difluorobenzamide?
5-[1-[1-[[4-(4-carbamoyl-2-methoxyphenoxy)phenyl]methyl]piperidin-4-yl]butylcarbamoylamino]-2,4-difluorobenzamide has a molecular weight of 609.67 g/mol, XLogP of 5.17, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[1-[[4-(4-carbamoyl-2-methoxyphenoxy)phenyl]methyl]piperidin-4-yl]butylcarbamoylamino]-2,4-difluorobenzamide is sourced from PubChem (CID 142688529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).