N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-cyclopropyl-5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide

C31H28ClF3N8O5 — CID 176509702

IUPACN-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-cyclopropyl-5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3c(O)ccc4ncoc34)CC2)c(=O)c2nn(C3CC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C31H28ClF3N8O5/c1-2-21-26(40-9-11-41(12-10-40)30(47)24-22(44)8-7-20-28(24)48-15-36-20)27(46)25-29(39-43(38-25)17-4-5-17)42(21)14-23(45)37-19-6-3-16(13-18(19)32)31(33,34)35/h3,6-8,13,15,17,44H,2,4-5,9-12,14H2,1H3,(H,37,45)
InChIKeyJRUWYJWXAVMRDR-UHFFFAOYSA-N
MW685.06 g/mol
LogP4.61
Rot. Bonds7

About N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-cyclopropyl-5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-cyclopropyl-5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide (PubChem CID 176509702) has the molecular formula C31H28ClF3N8O5 and a molecular weight of 685.06 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-cyclopropyl-5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-cyclopropyl-5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide
PubChem CID176509702
Molecular FormulaC31H28ClF3N8O5
Molecular Weight685.06 g/mol
Exact Mass684.18
IUPAC NameN-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-cyclopropyl-5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3c(O)ccc4ncoc34)CC2)c(=O)c2nn(C3CC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C31H28ClF3N8O5/c1-2-21-26(40-9-11-41(12-10-40)30(47)24-22(44)8-7-20-28(24)48-15-36-20)27(46)25-29(39-43(38-25)17-4-5-17)42(21)14-23(45)37-19-6-3-16(13-18(19)32)31(33,34)35/h3,6-8,13,15,17,44H,2,4-5,9-12,14H2,1H3,(H,37,45)
InChIKeyJRUWYJWXAVMRDR-UHFFFAOYSA-N
XLogP4.61
TPSA151.62 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.06
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-cyclopropyl-5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide?
The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-cyclopropyl-5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide (CID 176509702) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-cyclopropyl-5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide.
What is the SMILES notation for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-cyclopropyl-5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide?
The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-cyclopropyl-5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide is CCc1c(N2CCN(C(=O)c3c(O)ccc4ncoc34)CC2)c(=O)c2nn(C3CC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-cyclopropyl-5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide?
The InChIKey is JRUWYJWXAVMRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF3N8O5/c1-2-21-26(40-9-11-41(12-10-40)30(47)24-22(44)8-7-20-28(24)48-15-36-20)27(46)25-29(39-43(38-25)17-4-5-17)42(21)14-23(45)37-19-6-3-16(13-18(19)32)31(33,34)35/h3,6-8,13,15,17,44H,2,4-5,9-12,14H2,1H3,(H,37,45).
What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-cyclopropyl-5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide?
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-cyclopropyl-5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide has a molecular weight of 685.06 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-cyclopropyl-5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide is sourced from PubChem (CID 176509702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).