N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-2-phenylacetamide;molecular hydrogen

C28H27F6N5O2 — CID 159430884

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-2-phenylacetamide;molecular hydrogen
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)N1CCC(n2c(=O)[nH]c3cccnc32)CC1.[H][H]
InChIInChI=1S/C28H25F6N5O2.H2/c29-27(30,31)19-13-17(14-20(15-19)28(32,33)34)16-36-25(40)23(18-5-2-1-3-6-18)38-11-8-21(9-12-38)39-24-22(37-26(39)41)7-4-10-35-24;/h1-7,10,13-15,21,23H,8-9,11-12,16H2,(H,36,40)(H,37,41);1H
InChIKeyLQYVCYOYVYOCCH-UHFFFAOYSA-N
MW579.55 g/mol
LogP5.70
Rot. Bonds6

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-2-phenylacetamide;molecular hydrogen

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-2-phenylacetamide;molecular hydrogen (PubChem CID 159430884) has the molecular formula C28H27F6N5O2 and a molecular weight of 579.55 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-2-phenylacetamide;molecular hydrogen.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-2-phenylacetamide;molecular hydrogen
PubChem CID159430884
Molecular FormulaC28H27F6N5O2
Molecular Weight579.55 g/mol
Exact Mass579.21
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-2-phenylacetamide;molecular hydrogen
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)N1CCC(n2c(=O)[nH]c3cccnc32)CC1.[H][H]
InChIInChI=1S/C28H25F6N5O2.H2/c29-27(30,31)19-13-17(14-20(15-19)28(32,33)34)16-36-25(40)23(18-5-2-1-3-6-18)38-11-8-21(9-12-38)39-24-22(37-26(39)41)7-4-10-35-24;/h1-7,10,13-15,21,23H,8-9,11-12,16H2,(H,36,40)(H,37,41);1H
InChIKeyLQYVCYOYVYOCCH-UHFFFAOYSA-N
XLogP5.70
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.55
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-phenylacetamide
CID 22086513
3-[1-[5-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-oxo-1-phenylpentyl]pyrrolidin-3-yl]-1H-benzimidazol-2-one
CID 163707409
N-[3-[3,5-bis(trifluoromethyl)phenyl]propyl]-2-(4-cyclohexylpiperazin-1-yl)-2-phenylacetamide;molecular hydrogen
CID 161237581
2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 56538727
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-cyclohexylpiperazin-1-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetamide
CID 22086523
3-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione
CID 119104615
3-[1-[(1S)-2-morpholin-4-yl-2-oxo-1-phenylethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 41097092
2-phenyl-2-pyrrolidin-1-yl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 56509917
3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 55462661
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(methylideneamino)-2-[2-(4-phenylpiperidin-1-yl)ethyl]but-3-enamide
CID 142892638
(2R)-2-phenyl-2-pyrrolidin-1-yl-N-(2,2,2-trifluoroethyl)acetamide
CID 94749994
4-[3,5-bis(trifluoromethyl)phenyl]-1-(4-cyclohexylpiperazin-1-yl)-1-phenylbutan-2-one
CID 59966198

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-2-phenylacetamide;molecular hydrogen?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-2-phenylacetamide;molecular hydrogen (CID 159430884) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-2-phenylacetamide;molecular hydrogen.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-2-phenylacetamide;molecular hydrogen?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-2-phenylacetamide;molecular hydrogen is O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)N1CCC(n2c(=O)[nH]c3cccnc32)CC1.[H][H].
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-2-phenylacetamide;molecular hydrogen?
The InChIKey is LQYVCYOYVYOCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F6N5O2.H2/c29-27(30,31)19-13-17(14-20(15-19)28(32,33)34)16-36-25(40)23(18-5-2-1-3-6-18)38-11-8-21(9-12-38)39-24-22(37-26(39)41)7-4-10-35-24;/h1-7,10,13-15,21,23H,8-9,11-12,16H2,(H,36,40)(H,37,41);1H.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-2-phenylacetamide;molecular hydrogen?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-2-phenylacetamide;molecular hydrogen has a molecular weight of 579.55 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2-oxo-1H-imidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-2-phenylacetamide;molecular hydrogen is sourced from PubChem (CID 159430884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).