N-[3-chloro-4-[5-[3-[[4-(cyclopentanecarbonylamino)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide

C34H27ClF3N7O4 — CID 155532691

IUPACN-[3-chloro-4-[5-[3-[[4-(cyclopentanecarbonylamino)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1cccc(-c2nc(-c3ccc(NC(=O)c4cccnc4)cc3Cl)no2)c1)Nc1ccc(NC(=O)C2CCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C34H27ClF3N7O4/c35-27-17-24(40-31(47)21-8-4-14-39-18-21)10-12-25(27)29-44-32(49-45-29)20-7-3-9-22(15-20)41-33(48)42-23-11-13-28(26(16-23)34(36,37)38)43-30(46)19-5-1-2-6-19/h3-4,7-19H,1-2,5-6H2,(H,40,47)(H,43,46)(H2,41,42,48)
InChIKeyTUEMLHYVYPNMLC-UHFFFAOYSA-N
MW690.08 g/mol
LogP8.50
Rot. Bonds8

About N-[3-chloro-4-[5-[3-[[4-(cyclopentanecarbonylamino)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide

N-[3-chloro-4-[5-[3-[[4-(cyclopentanecarbonylamino)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide (PubChem CID 155532691) has the molecular formula C34H27ClF3N7O4 and a molecular weight of 690.08 g/mol. Its IUPAC name is N-[3-chloro-4-[5-[3-[[4-(cyclopentanecarbonylamino)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[5-[3-[[4-(cyclopentanecarbonylamino)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide
PubChem CID155532691
Molecular FormulaC34H27ClF3N7O4
Molecular Weight690.08 g/mol
Exact Mass689.18
IUPAC NameN-[3-chloro-4-[5-[3-[[4-(cyclopentanecarbonylamino)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1cccc(-c2nc(-c3ccc(NC(=O)c4cccnc4)cc3Cl)no2)c1)Nc1ccc(NC(=O)C2CCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C34H27ClF3N7O4/c35-27-17-24(40-31(47)21-8-4-14-39-18-21)10-12-25(27)29-44-32(49-45-29)20-7-3-9-22(15-20)41-33(48)42-23-11-13-28(26(16-23)34(36,37)38)43-30(46)19-5-1-2-6-19/h3-4,7-19H,1-2,5-6H2,(H,40,47)(H,43,46)(H2,41,42,48)
InChIKeyTUEMLHYVYPNMLC-UHFFFAOYSA-N
XLogP8.50
TPSA151.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.08
LogP ≤ 58.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[5-[3-[[4-(cyclopentanecarbonylamino)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide?
The IUPAC name of N-[3-chloro-4-[5-[3-[[4-(cyclopentanecarbonylamino)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide (CID 155532691) is N-[3-chloro-4-[5-[3-[[4-(cyclopentanecarbonylamino)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[5-[3-[[4-(cyclopentanecarbonylamino)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-chloro-4-[5-[3-[[4-(cyclopentanecarbonylamino)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide is O=C(Nc1cccc(-c2nc(-c3ccc(NC(=O)c4cccnc4)cc3Cl)no2)c1)Nc1ccc(NC(=O)C2CCCC2)c(C(F)(F)F)c1.
What is the InChIKey of N-[3-chloro-4-[5-[3-[[4-(cyclopentanecarbonylamino)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide?
The InChIKey is TUEMLHYVYPNMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27ClF3N7O4/c35-27-17-24(40-31(47)21-8-4-14-39-18-21)10-12-25(27)29-44-32(49-45-29)20-7-3-9-22(15-20)41-33(48)42-23-11-13-28(26(16-23)34(36,37)38)43-30(46)19-5-1-2-6-19/h3-4,7-19H,1-2,5-6H2,(H,40,47)(H,43,46)(H2,41,42,48).
What are the key properties of N-[3-chloro-4-[5-[3-[[4-(cyclopentanecarbonylamino)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide?
N-[3-chloro-4-[5-[3-[[4-(cyclopentanecarbonylamino)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide has a molecular weight of 690.08 g/mol, XLogP of 8.50, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[5-[3-[[4-(cyclopentanecarbonylamino)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 155532691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).