5-[[butyl-[1-[[2-methyl-6-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide

C37H43F5N6O4 — CID 24852682

IUPAC5-[[butyl-[1-[[2-methyl-6-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide
SMILESCCCCN(C(=O)Nc1cc(C(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(C(=O)N4CCC(C(F)(F)F)CC4)cc3)nc2C)CC1
InChIInChI=1S/C37H43F5N6O4/c1-3-4-15-48(36(51)45-32-20-29(34(43)49)30(38)21-31(32)39)27-13-16-46(17-14-27)22-25-7-10-33(44-23(25)2)52-28-8-5-24(6-9-28)35(50)47-18-11-26(12-19-47)37(40,41)42/h5-10,20-21,26-27H,3-4,11-19,22H2,1-2H3,(H2,43,49)(H,45,51)
InChIKeyYEHPBFGLTCHOLI-UHFFFAOYSA-N
MW730.78 g/mol
LogP7.27
Rot. Bonds11

About 5-[[butyl-[1-[[2-methyl-6-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide

5-[[butyl-[1-[[2-methyl-6-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide (PubChem CID 24852682) has the molecular formula C37H43F5N6O4 and a molecular weight of 730.78 g/mol. Its IUPAC name is 5-[[butyl-[1-[[2-methyl-6-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide.

Molecular Properties

Compound Name5-[[butyl-[1-[[2-methyl-6-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide
PubChem CID24852682
Molecular FormulaC37H43F5N6O4
Molecular Weight730.78 g/mol
Exact Mass730.33
IUPAC Name5-[[butyl-[1-[[2-methyl-6-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide
SMILESCCCCN(C(=O)Nc1cc(C(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(C(=O)N4CCC(C(F)(F)F)CC4)cc3)nc2C)CC1
InChIInChI=1S/C37H43F5N6O4/c1-3-4-15-48(36(51)45-32-20-29(34(43)49)30(38)21-31(32)39)27-13-16-46(17-14-27)22-25-7-10-33(44-23(25)2)52-28-8-5-24(6-9-28)35(50)47-18-11-26(12-19-47)37(40,41)42/h5-10,20-21,26-27H,3-4,11-19,22H2,1-2H3,(H2,43,49)(H,45,51)
InChIKeyYEHPBFGLTCHOLI-UHFFFAOYSA-N
XLogP7.27
TPSA121.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.78
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[[butyl-[1-[[2-methyl-6-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide with MolForge

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Related Compounds

4-[[5-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid;hydrochloride
CID 66814180
5-[[butyl-[1-[[4-(4-carbamoylphenoxy)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide
CID 66813980
5-[[but-3-enyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide
CID 67335449
5-[[butyl-[1-[[6-[4-(methanesulfonamidomethyl)phenoxy]-2-propan-2-yl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide
CID 67335934
5-[[butyl-[1-[[6-(4-methylsulfonylphenoxy)-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;methane
CID 160509539
5-[[butyl-[1-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide
CID 11592528
methyl 4-[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenoxy]-3-methoxybenzoate;hydrochloride
CID 66813966
2,4-difluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide
CID 57394529
5-[[butyl-[1-[[6-[[5-(methylsulfonylmethyl)-2-pyridinyl]oxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide
CID 58320553
methyl 2-[4-[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenoxy]-N-methylsulfonylanilino]acetate;hydrochloride
CID 66813956
5-[[butyl-[1-[[4-[2-chloro-4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide;hydrochloride
CID 66814392
[4-[[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenyl]methyl]anilino]methanesulfinic acid
CID 174598344

Frequently Asked Questions

What is the IUPAC name of 5-[[butyl-[1-[[2-methyl-6-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide?
The IUPAC name of 5-[[butyl-[1-[[2-methyl-6-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide (CID 24852682) is 5-[[butyl-[1-[[2-methyl-6-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide.
What is the SMILES notation for 5-[[butyl-[1-[[2-methyl-6-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide?
The canonical SMILES for 5-[[butyl-[1-[[2-methyl-6-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide is CCCCN(C(=O)Nc1cc(C(N)=O)c(F)cc1F)C1CCN(Cc2ccc(Oc3ccc(C(=O)N4CCC(C(F)(F)F)CC4)cc3)nc2C)CC1.
What is the InChIKey of 5-[[butyl-[1-[[2-methyl-6-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide?
The InChIKey is YEHPBFGLTCHOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43F5N6O4/c1-3-4-15-48(36(51)45-32-20-29(34(43)49)30(38)21-31(32)39)27-13-16-46(17-14-27)22-25-7-10-33(44-23(25)2)52-28-8-5-24(6-9-28)35(50)47-18-11-26(12-19-47)37(40,41)42/h5-10,20-21,26-27H,3-4,11-19,22H2,1-2H3,(H2,43,49)(H,45,51).
What are the key properties of 5-[[butyl-[1-[[2-methyl-6-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide?
5-[[butyl-[1-[[2-methyl-6-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide has a molecular weight of 730.78 g/mol, XLogP of 7.27, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[butyl-[1-[[2-methyl-6-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide is sourced from PubChem (CID 24852682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).