5-[[4-methyl-5-[4-[[4-(1,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]-N-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide

C31H29F6N7O3 — CID 175554627

IUPAC5-[[4-methyl-5-[4-[[4-(1,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]-N-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide
SMILESCc1nnn(Cc2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3)nc2)c1C(=O)N1CCN(Cc2ccc(OC(F)C(F)F)cc2)CC1
InChIInChI=1S/C31H29F6N7O3/c1-19-26(30(46)43-14-12-42(13-15-43)17-20-2-9-24(10-3-20)47-28(34)27(32)33)44(41-40-19)18-21-4-11-25(38-16-21)29(45)39-23-7-5-22(6-8-23)31(35,36)37/h2-11,16,27-28H,12-15,17-18H2,1H3,(H,39,45)
InChIKeyRUIMDXFFSCOSBF-UHFFFAOYSA-N
MW661.61 g/mol
LogP5.20
Rot. Bonds10

About 5-[[4-methyl-5-[4-[[4-(1,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]-N-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide

5-[[4-methyl-5-[4-[[4-(1,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]-N-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide (PubChem CID 175554627) has the molecular formula C31H29F6N7O3 and a molecular weight of 661.61 g/mol. Its IUPAC name is 5-[[4-methyl-5-[4-[[4-(1,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]-N-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[[4-methyl-5-[4-[[4-(1,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]-N-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide
PubChem CID175554627
Molecular FormulaC31H29F6N7O3
Molecular Weight661.61 g/mol
Exact Mass661.22
IUPAC Name5-[[4-methyl-5-[4-[[4-(1,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]-N-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide
SMILESCc1nnn(Cc2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3)nc2)c1C(=O)N1CCN(Cc2ccc(OC(F)C(F)F)cc2)CC1
InChIInChI=1S/C31H29F6N7O3/c1-19-26(30(46)43-14-12-42(13-15-43)17-20-2-9-24(10-3-20)47-28(34)27(32)33)44(41-40-19)18-21-4-11-25(38-16-21)29(45)39-23-7-5-22(6-8-23)31(35,36)37/h2-11,16,27-28H,12-15,17-18H2,1H3,(H,39,45)
InChIKeyRUIMDXFFSCOSBF-UHFFFAOYSA-N
XLogP5.20
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.61
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-fluorophenyl)-5-[[4-methyl-5-[4-[[4-(1,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]pyridine-2-carboxamide
CID 175554588
ethyl 5-methyl-3-[[6-[[4-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]methyl]triazole-4-carboxylate
CID 171616753
N-[6-[1-methyl-2-[4-[(4-propan-2-yloxyphenyl)methyl]piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide
CID 68500305
N-[6-[1-methyl-2-[4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]indol-5-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide
CID 87472195
N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-2-methyl-4-(trifluoromethyl)benzamide;hydrochloride
CID 87473174
5-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 171616756
N-(4-methoxyphenyl)-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridazine-3-carboxamide
CID 41247941
N-(4-methoxyphenyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanamide
CID 46632227
3,4-dichloro-N-[6-[1-methyl-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]indol-6-yl]oxy-3-pyridinyl]benzamide
CID 87472407
2-chloro-N-[6-[2-[4-[[4-(1,3-difluoropropan-2-yloxy)phenyl]methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-4-(trifluoromethyl)benzamide;hydrobromide
CID 87473061
4-(morpholin-4-ylmethyl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2211000
N-[4-(morpholin-4-ylmethyl)phenyl]-4-(trifluoromethyl)benzamide
CID 108731001

Frequently Asked Questions

What is the IUPAC name of 5-[[4-methyl-5-[4-[[4-(1,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]-N-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide?
The IUPAC name of 5-[[4-methyl-5-[4-[[4-(1,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]-N-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide (CID 175554627) is 5-[[4-methyl-5-[4-[[4-(1,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]-N-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[[4-methyl-5-[4-[[4-(1,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]-N-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide?
The canonical SMILES for 5-[[4-methyl-5-[4-[[4-(1,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]-N-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide is Cc1nnn(Cc2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3)nc2)c1C(=O)N1CCN(Cc2ccc(OC(F)C(F)F)cc2)CC1.
What is the InChIKey of 5-[[4-methyl-5-[4-[[4-(1,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]-N-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide?
The InChIKey is RUIMDXFFSCOSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F6N7O3/c1-19-26(30(46)43-14-12-42(13-15-43)17-20-2-9-24(10-3-20)47-28(34)27(32)33)44(41-40-19)18-21-4-11-25(38-16-21)29(45)39-23-7-5-22(6-8-23)31(35,36)37/h2-11,16,27-28H,12-15,17-18H2,1H3,(H,39,45).
What are the key properties of 5-[[4-methyl-5-[4-[[4-(1,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]-N-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide?
5-[[4-methyl-5-[4-[[4-(1,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]-N-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide has a molecular weight of 661.61 g/mol, XLogP of 5.20, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-methyl-5-[4-[[4-(1,2,2-trifluoroethoxy)phenyl]methyl]piperazine-1-carbonyl]triazol-1-yl]methyl]-N-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 175554627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).