N-[[3,5-difluoro-4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]-2-ethyl-7-fluoroimidazo[1,2-a]pyridine-3-carboxamide;hydrochloride

C29H27ClF6N4O2 — CID 163201843

IUPACN-[[3,5-difluoro-4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]-2-ethyl-7-fluoroimidazo[1,2-a]pyridine-3-carboxamide;hydrochloride
SMILESCCc1nc2cc(F)ccn2c1C(=O)NCc1cc(F)c(N2CCC(c3ccc(OC(F)(F)F)cc3)CC2)c(F)c1.Cl
InChIInChI=1S/C29H26F6N4O2.ClH/c1-2-24-27(39-12-9-20(30)15-25(39)37-24)28(40)36-16-17-13-22(31)26(23(32)14-17)38-10-7-19(8-11-38)18-3-5-21(6-4-18)41-29(33,34)35;/h3-6,9,12-15,19H,2,7-8,10-11,16H2,1H3,(H,36,40);1H
InChIKeyKXPPCJBKHPKCTH-UHFFFAOYSA-N
MW613.00 g/mol
LogP6.95
Rot. Bonds7

About N-[[3,5-difluoro-4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]-2-ethyl-7-fluoroimidazo[1,2-a]pyridine-3-carboxamide;hydrochloride

N-[[3,5-difluoro-4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]-2-ethyl-7-fluoroimidazo[1,2-a]pyridine-3-carboxamide;hydrochloride (PubChem CID 163201843) has the molecular formula C29H27ClF6N4O2 and a molecular weight of 613.00 g/mol. Its IUPAC name is N-[[3,5-difluoro-4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]-2-ethyl-7-fluoroimidazo[1,2-a]pyridine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[[3,5-difluoro-4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]-2-ethyl-7-fluoroimidazo[1,2-a]pyridine-3-carboxamide;hydrochloride
PubChem CID163201843
Molecular FormulaC29H27ClF6N4O2
Molecular Weight613.00 g/mol
Exact Mass612.17
IUPAC NameN-[[3,5-difluoro-4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]-2-ethyl-7-fluoroimidazo[1,2-a]pyridine-3-carboxamide;hydrochloride
SMILESCCc1nc2cc(F)ccn2c1C(=O)NCc1cc(F)c(N2CCC(c3ccc(OC(F)(F)F)cc3)CC2)c(F)c1.Cl
InChIInChI=1S/C29H26F6N4O2.ClH/c1-2-24-27(39-12-9-20(30)15-25(39)37-24)28(40)36-16-17-13-22(31)26(23(32)14-17)38-10-7-19(8-11-38)18-3-5-21(6-4-18)41-29(33,34)35;/h3-6,9,12-15,19H,2,7-8,10-11,16H2,1H3,(H,36,40);1H
InChIKeyKXPPCJBKHPKCTH-UHFFFAOYSA-N
XLogP6.95
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.00
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-difluoro-4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]-2-ethyl-7-fluoroimidazo[1,2-a]pyridine-3-carboxamide;hydrochloride?
The IUPAC name of N-[[3,5-difluoro-4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]-2-ethyl-7-fluoroimidazo[1,2-a]pyridine-3-carboxamide;hydrochloride (CID 163201843) is N-[[3,5-difluoro-4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]-2-ethyl-7-fluoroimidazo[1,2-a]pyridine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[[3,5-difluoro-4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]-2-ethyl-7-fluoroimidazo[1,2-a]pyridine-3-carboxamide;hydrochloride?
The canonical SMILES for N-[[3,5-difluoro-4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]-2-ethyl-7-fluoroimidazo[1,2-a]pyridine-3-carboxamide;hydrochloride is CCc1nc2cc(F)ccn2c1C(=O)NCc1cc(F)c(N2CCC(c3ccc(OC(F)(F)F)cc3)CC2)c(F)c1.Cl.
What is the InChIKey of N-[[3,5-difluoro-4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]-2-ethyl-7-fluoroimidazo[1,2-a]pyridine-3-carboxamide;hydrochloride?
The InChIKey is KXPPCJBKHPKCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F6N4O2.ClH/c1-2-24-27(39-12-9-20(30)15-25(39)37-24)28(40)36-16-17-13-22(31)26(23(32)14-17)38-10-7-19(8-11-38)18-3-5-21(6-4-18)41-29(33,34)35;/h3-6,9,12-15,19H,2,7-8,10-11,16H2,1H3,(H,36,40);1H.
What are the key properties of N-[[3,5-difluoro-4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]-2-ethyl-7-fluoroimidazo[1,2-a]pyridine-3-carboxamide;hydrochloride?
N-[[3,5-difluoro-4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]-2-ethyl-7-fluoroimidazo[1,2-a]pyridine-3-carboxamide;hydrochloride has a molecular weight of 613.00 g/mol, XLogP of 6.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-difluoro-4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]-2-ethyl-7-fluoroimidazo[1,2-a]pyridine-3-carboxamide;hydrochloride is sourced from PubChem (CID 163201843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).