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

C31H22ClF3N6O4S — CID 168719876

IUPACN-[3-chloro-4-[5-[3-[[4-(cyclopropanecarbonylamino)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1cccc(-c2nc(-c3ccc(NC(=O)c4cccs4)cc3Cl)no2)c1)Nc1ccc(NC(=O)C2CC2)c(C(F)(F)F)c1
InChIInChI=1S/C31H22ClF3N6O4S/c32-23-15-20(36-28(43)25-5-2-12-46-25)8-10-21(23)26-40-29(45-41-26)17-3-1-4-18(13-17)37-30(44)38-19-9-11-24(22(14-19)31(33,34)35)39-27(42)16-6-7-16/h1-5,8-16H,6-7H2,(H,36,43)(H,39,42)(H2,37,38,44)
InChIKeyXUEROXRBTPZWFQ-UHFFFAOYSA-N
MW667.07 g/mol
LogP8.38
Rot. Bonds8

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

N-[3-chloro-4-[5-[3-[[4-(cyclopropanecarbonylamino)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide (PubChem CID 168719876) has the molecular formula C31H22ClF3N6O4S and a molecular weight of 667.07 g/mol. Its IUPAC name is N-[3-chloro-4-[5-[3-[[4-(cyclopropanecarbonylamino)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[5-[3-[[4-(cyclopropanecarbonylamino)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide
PubChem CID168719876
Molecular FormulaC31H22ClF3N6O4S
Molecular Weight667.07 g/mol
Exact Mass666.11
IUPAC NameN-[3-chloro-4-[5-[3-[[4-(cyclopropanecarbonylamino)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1cccc(-c2nc(-c3ccc(NC(=O)c4cccs4)cc3Cl)no2)c1)Nc1ccc(NC(=O)C2CC2)c(C(F)(F)F)c1
InChIInChI=1S/C31H22ClF3N6O4S/c32-23-15-20(36-28(43)25-5-2-12-46-25)8-10-21(23)26-40-29(45-41-26)17-3-1-4-18(13-17)37-30(44)38-19-9-11-24(22(14-19)31(33,34)35)39-27(42)16-6-7-16/h1-5,8-16H,6-7H2,(H,36,43)(H,39,42)(H2,37,38,44)
InChIKeyXUEROXRBTPZWFQ-UHFFFAOYSA-N
XLogP8.38
TPSA138.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.07
LogP ≤ 58.38
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-(cyclopropanecarbonylamino)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-chloro-4-[5-[3-[[4-(cyclopropanecarbonylamino)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide (CID 168719876) is N-[3-chloro-4-[5-[3-[[4-(cyclopropanecarbonylamino)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[5-[3-[[4-(cyclopropanecarbonylamino)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-chloro-4-[5-[3-[[4-(cyclopropanecarbonylamino)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide is O=C(Nc1cccc(-c2nc(-c3ccc(NC(=O)c4cccs4)cc3Cl)no2)c1)Nc1ccc(NC(=O)C2CC2)c(C(F)(F)F)c1.
What is the InChIKey of N-[3-chloro-4-[5-[3-[[4-(cyclopropanecarbonylamino)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide?
The InChIKey is XUEROXRBTPZWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22ClF3N6O4S/c32-23-15-20(36-28(43)25-5-2-12-46-25)8-10-21(23)26-40-29(45-41-26)17-3-1-4-18(13-17)37-30(44)38-19-9-11-24(22(14-19)31(33,34)35)39-27(42)16-6-7-16/h1-5,8-16H,6-7H2,(H,36,43)(H,39,42)(H2,37,38,44).
What are the key properties of N-[3-chloro-4-[5-[3-[[4-(cyclopropanecarbonylamino)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide?
N-[3-chloro-4-[5-[3-[[4-(cyclopropanecarbonylamino)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide has a molecular weight of 667.07 g/mol, XLogP of 8.38, 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-(cyclopropanecarbonylamino)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 168719876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).